Canonical Smiles : CC(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O)O
Inchi Key : HVHZKSZVTKBKLW-DGFRCFLKSA-N
IUPAC : (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-1-(1-hydroxyethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Pubchem ID : 44317016
Smiles : CC(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 460.36
Volume : 499.882
Density : 0.921
nHA : 4
nHD : 3
nRot : 2
nRing : 5
Max Ring : 21
nHet: 4
fChar : 0
nRig : 26
Flexibility : 0.077
Stereo Centers : 11
TPSA : 77.76
logS : -3.994
logP: 4.745
logD7.4 : 4.696
ABSORPTION
Caco-2 Permeability : -5.22
MDCK Permeability : 0.0000282369
Pgp-inhibitor : 0.004
Pgp-substrate : 0
HIA : 0.025
F20% : 0.006
F30% : 0.802
DISTRIBUTION
PPB : 0.972909
VD : 0.949
BBB Penetration : 0.628
Fu : 0.0334753
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.497
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.944
CYP 2C9 inhibitor : 0.101
CYP 2C9 substrate : 0.719
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.457
CYP 3A4 inhibitor : 0.048
CYP 3A4 substrate : 0.219
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MEDICINAL CHEMISTRY
QED : 0.48
SAscore : 4.801
Fsp : 0.966
MCE-18 : 104
NPscore : 2.944
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.346
DILI : 0.008
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.127
FDAMDD : 0.737
Skin Sensitization : 0.05
Carcinogencity : 0.01
Eye Corrosion : 0.003
Eye Irritation : 0.015
Respiratory Toxicity : 0.904
Bioconcentration Factor : 1.229
IGC50 : 4.94
LC50FM : 5.672
LC50DM : 5.878
NR-AR : 0.011
NR-AR-LBD: 0.024
NR-AhR : 0
NR-Aromatase : 0.082
NR-ER : 0.285
NR-ER-LBD : 0.717
NR-PPAR-gamma : 0.782
SR-ARE : 0.192
SR-ATAD5 : 0.004
SR-HSE : 0.253
SR-MMP : 0.96
SR-p53 : 0.106
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 : 3.277
t1/2 : 0.051
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