Canonical Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C
Inchi Key : SXJVFYZNUGGHRG-GDDJFQTCSA-N
IUPAC : (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Pubchem ID : 161816
Smiles : CCC(CCC(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 430.38
Volume : 490.858
Density : 0.877
nHA : 2
nHD : 2
nRot : 6
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 20
Flexibility : 0.3
Stereo Centers : 10
TPSA : 40.46
logS : -5.489
logP: 6.225
logD7.4 : 5.409
ABSORPTION
Caco-2 Permeability : -4.773
MDCK Permeability : 0.0000169108
Pgp-inhibitor : 0.475
Pgp-substrate : 0.009
HIA : 0.007
F20% : 0.076
F30% : 0.346
DISTRIBUTION
PPB : 0.98616
VD : 1.287
BBB Penetration : 0.761
Fu : 0.0188082
METABOLISM
CYP 1A2 inhibitor : 0.033
CYP 1A2 substrate : 0.61
CYP 2C19 inhibitor : 0.055
CYP 2C19 substrate : 0.957
CYP 2C9 inhibitor : 0.101
CYP 2C9 substrate : 0.504
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.554
CYP 3A4 inhibitor : 0.172
CYP 3A4 substrate : 0.777
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MEDICINAL CHEMISTRY
QED : 0.446
SAscore : 4.618
Fsp : 0.931
MCE-18 : 71
NPscore : 2.854
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.03
H-HT : 0.144
DILI : 0.068
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.505
FDAMDD : 0.807
Skin Sensitization : 0.026
Carcinogencity : 0.029
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.808
Bioconcentration Factor : 3.172
IGC50 : 4.94
LC50FM : 5.893
LC50DM : 6.697
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0
NR-Aromatase : 0.016
NR-ER : 0.419
NR-ER-LBD : 0.905
NR-PPAR-gamma : 0.009
SR-ARE : 0.076
SR-ATAD5 : 0.001
SR-HSE : 0.053
SR-MMP : 0.941
SR-p53 : 0.012
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 13.518
t1/2 : 0.018
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