Canonical Smiles : Cc(C)Cccc(C)C1Ccc2C1(Ccc3C2Cc=C4C3(Ccc(C4)Oc=O)C)C
Inchi Key : Yeycqjvcamfwco-Pxbbazsnsa-N
IUPAC : [(3S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-Methylheptan-2-Yl]-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Formate
Pubchem ID : 165217
Smiles : CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC=O)CCC4(C)C3CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 414.35
Volume : 470.926
Density : 0.88
nHA : 2
nHD : 0
nRot : 7
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 21
Flexibility : 0.333
Stereo Centers : 8
TPSA : 26.3
logS : -7.105
logP: 7.605
logD7.4 : 6.21
ABSORPTION
Caco-2 Permeability : -4.643
MDCK Permeability : 0.0000153022
Pgp-inhibitor : 0.056
Pgp-substrate : 0
HIA : 0.003
F20% : 0.005
F30% : 0.157
DISTRIBUTION
PPB : 0.981547
VD : 2.741
BBB Penetration : 0.921
Fu : 0.0176419
METABOLISM
CYP 1A2 inhibitor : 0.048
CYP 1A2 substrate : 0.278
CYP 2C19 inhibitor : 0.124
CYP 2C19 substrate : 0.906
CYP 2C9 inhibitor : 0.111
CYP 2C9 substrate : 0.669
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.338
CYP 3A4 inhibitor : 0.289
CYP 3A4 substrate : 0.35
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MEDICINAL CHEMISTRY
QED : 0.317
SAscore : 4.39
Fsp : 0.893
MCE-18 : 66.717
NPscore : 2.383
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 : 0.02
H-HT : 0.257
DILI : 0.433
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.018
FDAMDD : 0.803
Skin Sensitization : 0.34
Carcinogencity : 0.262
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.86
Bioconcentration Factor : 3.126
IGC50 : 4.897
LC50FM : 4.735
LC50DM : 6.124
NR-AR : 0.019
NR-AR-LBD: 0.006
NR-AhR : 0
NR-Aromatase : 0.022
NR-ER : 0.147
NR-ER-LBD : 0.89
NR-PPAR-gamma : 0.159
SR-ARE : 0.091
SR-ATAD5 : 0.002
SR-HSE : 0.049
SR-MMP : 0.823
SR-p53 : 0.096
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.858
t1/2 : 0.017
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