Canonical Smiles : CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5)O)C)C
Inchi Key : AIPIOTMFPXYEQS-ZQQHNXPESA-N
IUPAC : (1S,3R,6S,8S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Pubchem ID : 14757096
Smiles : C=C(CCC(C)C1CCC2(C)C3CCC4CC(O)CCC45CC35CCC12C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 412.37
Volume : 473.512
Density : 0.871
nHA : 1
nHD : 1
nRot : 5
nRing : 5
Max Ring : 18
nHet: 1
fChar : 0
nRig : 23
Flexibility : 0.217
Stereo Centers : 9
TPSA : 20.23
logS : -6.774
logP: 6.488
logD7.4 : 5.449
ABSORPTION
Caco-2 Permeability : -4.872
MDCK Permeability : 0.0000143679
Pgp-inhibitor : 0.033
Pgp-substrate : 0
HIA : 0.004
F20% : 0.658
F30% : 0.864
DISTRIBUTION
PPB : 0.995586
VD : 1.43
BBB Penetration : 0.695
Fu : 0.0198419
METABOLISM
CYP 1A2 inhibitor : 0.027
CYP 1A2 substrate : 0.607
CYP 2C19 inhibitor : 0.072
CYP 2C19 substrate : 0.96
CYP 2C9 inhibitor : 0.115
CYP 2C9 substrate : 0.364
CYP 2D6 inhibitor : 0.119
CYP 2D6 substrate : 0.854
CYP 3A4 inhibitor : 0.483
CYP 3A4 substrate : 0.649
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MEDICINAL CHEMISTRY
QED : 0.457
SAscore : 5.467
Fsp : 0.931
MCE-18 : 123.857
NPscore : 3.517
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 : 0.053
H-HT : 0.193
DILI : 0.045
AMES Toxicity : 0.046
Rat Oral Acute Toxicity : 0.112
FDAMDD : 0.641
Skin Sensitization : 0.788
Carcinogencity : 0.06
Eye Corrosion : 0.003
Eye Irritation : 0.059
Respiratory Toxicity : 0.574
Bioconcentration Factor : 2.85
IGC50 : 5.092
LC50FM : 5.906
LC50DM : 5.999
NR-AR : 0.008
NR-AR-LBD: 0.05
NR-AhR : 0
NR-Aromatase : 0.256
NR-ER : 0.214
NR-ER-LBD : 0.859
NR-PPAR-gamma : 0.28
SR-ARE : 0.143
SR-ATAD5 : 0.002
SR-HSE : 0.049
SR-MMP : 0.792
SR-p53 : 0.015
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 : 15.439
t1/2 : 0.016
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