Nonsubstrate Confidence: Very High
Name:progesterone
Formula: C21H30O2
SMILES: O=C4C=C3CCC1C(CCC2(C)(C(C(=O)C)CCC12))C3(C)CC4
Rule-of-Five (Proudfoot 2005)
Hydrogen bond donors: 0Violations(original/updated):
Hydrogen bond acceptors: 2
Molecular weight: 314,22
Octanol-water partition coefficient (XlogP): 4,83
Toxicity risk factors:
Total polar surface area: 34.14Toxic or clean:
Octanol-water partition coefficient (XlogP): 4.83

SVM prediction

Nonsubstrate
|

Current compound
(p = 0,98)

|

Ondansetron
(p = 0,82)

Ondansetron
|

Vincristine
(p = 0,92)

Vincristine
|

Daunorubicin
(p = 0,93)

Daunorubicin
|

Caffeine
(p = 0,99)

Caffeine
|

Cyclosporin A
(p = 0,79)

Cyclosporin A
|

Simvastatin
(p = 0,78)

Simvastatin
|

Chlorpromazine
(p = 0,85)

Chlorpromazine
|

Diazepam
(p = 0,98)

Diazepam

Effluxophores

0/79/17
Effluxophores
Fragments that are more likely to appear in P-gp substrates
None present

SMARTS: NC(=N)N

Enrichment:
95% CI=[0, +∞]

SMARTS: [!#1]c1c([!#1])c([!#1])c([!#1])c([!#1])c1[!#1]

Enrichment: 5.67
95% CI=[1.69, 19.02]

SMARTS: [!#1][CH2][CH2][CH2][NH][!#1]

Enrichment: 3.71
95% CI=[1.65, 8.35]

SMARTS: [!#1][NH2]

Enrichment: 3.21
95% CI=[1.83, 5.65]

SMARTS: [!#1][CH2][CH2][NH][!#1]

Enrichment: 3.14
95% CI=[1.78, 5.54]

SMARTS: c1ccc2ncccc2c1

Enrichment: 2.91
95% CI=[1.51, 5.60]

SMARTS: [!#1][CH2][NH][!#1]

Enrichment: 2.88
95% CI=[1.73, 4.82]
Anti-effluxophores
Fragments that are more likely to appear in P-gp nonsubstrates
9 present

SMARTS: [!#1][CH]([!#1])[CH2][CH2]C([!#1])([!#1])[CH3]

Enrichment: 14
95% CI=[1.86, 105.4]

SMARTS: CCC(=O)CC

Enrichment: 7.5
95% CI=[1.74, 32.34]

SMARTS: C1CCCC1

Enrichment: 6.5
95% CI=[2.31, 18.26]

SMARTS: CC1CCCCC1

Enrichment: 3.22
95% CI=[1.57, 6.62]

SMARTS: C1CCCCC1

Enrichment: 3.09
95% CI=[1.62, 5.92]

SMARTS: OC=O

Enrichment: 2.29
95% CI=[1.48, 3.54]

SMARTS: CCCCO

Enrichment: 2.21
95% CI=[1.50, 3.26]

SMARTS: COC=O

Enrichment: 2.19
95% CI=[1.36, 3.52]

SMARTS: CC(C)C

Enrichment: 2.18
95% CI=[1.52, 3.12]

SMARTS: CCC(C)CC

Enrichment: 2.17
95% CI=[1.39, 3.41]

SMARTS: COC

Enrichment: 2.13
95% CI=[1.47, 3.07]

SMARTS: CCC(C)C

Enrichment: 2.04
95% CI=[1.36, 3.05]

SMARTS: CCCCCO

Enrichment: 2.04
95% CI=[1.36, 3.05]

SMARTS: CCCCCCC

Enrichment: 2.03
95% CI=[1.38, 3.00]

SMARTS: CCOC

Enrichment: 2.03
95% CI=[1.40, 2.95]

SMARTS: CCCO

Enrichment: 2.03
95% CI=[1.44, 2.86]

SMARTS: CC=C

Enrichment: 2.00
95% CI=[1.38, 2.90]

Decision tree