Canonical Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)O)C)C(C)C
Inchi Key : IWNCBADONFSAAW-UHFFFAOYSA-N
IUPAC : 17-(5-ethyl-6-methylheptan-2-yl)-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Pubchem ID : 14769504
Smiles : CCC(CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 428.37
Volume : 488.222
Density : 0.877
nHA : 2
nHD : 0
nRot : 6
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 22
Flexibility : 0.273
Stereo Centers : 9
TPSA : 34.14
logS : -6.435
logP: 6.406
logD7.4 : 6.281
ABSORPTION
Caco-2 Permeability : -4.936
MDCK Permeability : 0.00000950177
Pgp-inhibitor : 0.879
Pgp-substrate : 0
HIA : 0.004
F20% : 0.859
F30% : 0.981
DISTRIBUTION
PPB : 0.983153
VD : 1.448
BBB Penetration : 0.973
Fu : 0.0147309
METABOLISM
CYP 1A2 inhibitor : 0.039
CYP 1A2 substrate : 0.556
CYP 2C19 inhibitor : 0.073
CYP 2C19 substrate : 0.945
CYP 2C9 inhibitor : 0.11
CYP 2C9 substrate : 0.377
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.574
CYP 3A4 inhibitor : 0.162
CYP 3A4 substrate : 0.675
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MEDICINAL CHEMISTRY
QED : 0.439
SAscore : 4.509
Fsp : 0.931
MCE-18 : 71
NPscore : 2.407
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 : 0.039
H-HT : 0.352
DILI : 0.726
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.268
FDAMDD : 0.733
Skin Sensitization : 0.039
Carcinogencity : 0.018
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.891
Bioconcentration Factor : 2.666
IGC50 : 4.902
LC50FM : 5.31
LC50DM : 6.362
NR-AR : 0.005
NR-AR-LBD: 0.005
NR-AhR : 0.002
NR-Aromatase : 0.016
NR-ER : 0.372
NR-ER-LBD : 0.822
NR-PPAR-gamma : 0.103
SR-ARE : 0.027
SR-ATAD5 : 0.002
SR-HSE : 0.047
SR-MMP : 0.759
SR-p53 : 0.024
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 20.42
t1/2 : 0.059
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