Canonical Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C
Inchi Key : ICFXJOAKQGDRCT-UHFFFAOYSA-N
IUPAC : 17-(5-ethyl-6-methylheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Pubchem ID : 14779505
Smiles : CCC(CCC(C)C1CCC2C3C(=O)C=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 : 1
nRot : 6
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 21
Flexibility : 0.286
Stereo Centers : 9
TPSA : 37.3
logS : -6.441
logP: 6.267
logD7.4 : 5.71
ABSORPTION
Caco-2 Permeability : -4.859
MDCK Permeability : 0.0000140544
Pgp-inhibitor : 0.982
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.048
F30% : 0.841
DISTRIBUTION
PPB : 0.996569
VD : 1.231
BBB Penetration : 0.699
Fu : 0.0144477
METABOLISM
CYP 1A2 inhibitor : 0.039
CYP 1A2 substrate : 0.672
CYP 2C19 inhibitor : 0.138
CYP 2C19 substrate : 0.975
CYP 2C9 inhibitor : 0.159
CYP 2C9 substrate : 0.265
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.391
CYP 3A4 inhibitor : 0.37
CYP 3A4 substrate : 0.905
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MEDICINAL CHEMISTRY
QED : 0.485
SAscore : 4.535
Fsp : 0.897
MCE-18 : 70.255
NPscore : 2.765
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.235
H-HT : 0.217
DILI : 0.047
AMES Toxicity : 0.028
Rat Oral Acute Toxicity : 0.055
FDAMDD : 0.762
Skin Sensitization : 0.233
Carcinogencity : 0.042
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.899
Bioconcentration Factor : 2.912
IGC50 : 4.99
LC50FM : 5.408
LC50DM : 5.92
NR-AR : 0.006
NR-AR-LBD: 0.005
NR-AhR : 0
NR-Aromatase : 0.015
NR-ER : 0.251
NR-ER-LBD : 0.859
NR-PPAR-gamma : 0.017
SR-ARE : 0.071
SR-ATAD5 : 0.003
SR-HSE : 0.058
SR-MMP : 0.893
SR-p53 : 0.026
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 17.831
t1/2 : 0.03
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