Canonical Smiles : CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1O)C)C(C)CCC(=C)C(C)C)C
Inchi Key : HUNLTIZKNQDZEI-PGFZVWMDSA-N
IUPAC : (1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Pubchem ID : 101690
Smiles : C=C(CCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC45CC35CCC12C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 426.39
Volume : 490.807
Density : 0.869
nHA : 1
nHD : 1
nRot : 5
nRing : 5
Max Ring : 18
nHet: 1
fChar : 0
nRig : 23
Flexibility : 0.217
Stereo Centers : 10
TPSA : 20.23
logS : -6.821
logP: 6.752
logD7.4 : 5.717
ABSORPTION
Caco-2 Permeability : -4.919
MDCK Permeability : 0.0000122242
Pgp-inhibitor : 0.026
Pgp-substrate : 0
HIA : 0.006
F20% : 0.676
F30% : 0.91
DISTRIBUTION
PPB : 0.988947
VD : 1.485
BBB Penetration : 0.608
Fu : 0.0209326
METABOLISM
CYP 1A2 inhibitor : 0.024
CYP 1A2 substrate : 0.59
CYP 2C19 inhibitor : 0.061
CYP 2C19 substrate : 0.965
CYP 2C9 inhibitor : 0.09
CYP 2C9 substrate : 0.406
CYP 2D6 inhibitor : 0.073
CYP 2D6 substrate : 0.871
CYP 3A4 inhibitor : 0.381
CYP 3A4 substrate : 0.777
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MEDICINAL CHEMISTRY
QED : 0.441
SAscore : 5.579
Fsp : 0.933
MCE-18 : 126.724
NPscore : 3.6
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 : 0.069
H-HT : 0.178
DILI : 0.097
AMES Toxicity : 0.058
Rat Oral Acute Toxicity : 0.228
FDAMDD : 0.512
Skin Sensitization : 0.467
Carcinogencity : 0.041
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.623
Bioconcentration Factor : 2.684
IGC50 : 5.102
LC50FM : 6.004
LC50DM : 6.207
NR-AR : 0.003
NR-AR-LBD: 0.04
NR-AhR : 0
NR-Aromatase : 0.13
NR-ER : 0.291
NR-ER-LBD : 0.866
NR-PPAR-gamma : 0.009
SR-ARE : 0.067
SR-ATAD5 : 0.002
SR-HSE : 0.1
SR-MMP : 0.591
SR-p53 : 0.004
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 : 14.952
t1/2 : 0.012
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