Canonical Smiles : CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)OC)C)C)C)C
Inchi Key : MRNPHCMRIQYRFU-KXUMSINMSA-N
IUPAC : (3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene
Pubchem ID : 12308619
Smiles : CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)OC)C)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 440.4
Volume : 508.103
Density : 0.867
nHA : 1
nHD : 0
nRot : 2
nRing : 5
Max Ring : 21
nHet: 1
fChar : 0
nRig : 25
Flexibility : 0.08
Stereo Centers : 9
TPSA : 9.23
logS : -6.856
logP: 7.711
logD7.4 : 5.823
ABSORPTION
Caco-2 Permeability : -4.929
MDCK Permeability : 0.00000679025
Pgp-inhibitor : 0.527
Pgp-substrate : 0
HIA : 0.011
F20% : 0.386
F30% : 0.897
DISTRIBUTION
PPB : 1.00317
VD : 2.095
BBB Penetration : 0.39
Fu : 0.0142895
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.482
CYP 2C19 inhibitor : 0.055
CYP 2C19 substrate : 0.977
CYP 2C9 inhibitor : 0.063
CYP 2C9 substrate : 0.064
CYP 2D6 inhibitor : 0.046
CYP 2D6 substrate : 0.616
CYP 3A4 inhibitor : 0.139
CYP 3A4 substrate : 0.776
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MEDICINAL CHEMISTRY
QED : 0.39
SAscore : 4.788
Fsp : 0.935
MCE-18 : 97.433
NPscore : 3.252
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 : 0.009
H-HT : 0.138
DILI : 0.027
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.278
FDAMDD : 0.72
Skin Sensitization : 0.055
Carcinogencity : 0.017
Eye Corrosion : 0.003
Eye Irritation : 0.053
Respiratory Toxicity : 0.924
Bioconcentration Factor : 3.094
IGC50 : 5.502
LC50FM : 7.007
LC50DM : 6.818
NR-AR : 0.001
NR-AR-LBD: 0.011
NR-AhR : 0
NR-Aromatase : 0.611
NR-ER : 0.317
NR-ER-LBD : 0.829
NR-PPAR-gamma : 0.008
SR-ARE : 0.09
SR-ATAD5 : 0.003
SR-HSE : 0.036
SR-MMP : 0.697
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 15.851
t1/2 : 0.005
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