Canonical Smiles : CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Inchi Key : BDHQMRXFDYJGII-UEBIAWITSA-N
IUPAC : (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Pubchem ID : 94204
Smiles : C=C(CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 440.4
Volume : 508.103
Density : 0.867
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 : -6.303
logP: 7.067
logD7.4 : 5.698
ABSORPTION
Caco-2 Permeability : -4.998
MDCK Permeability : 0.0000102776
Pgp-inhibitor : 0.029
Pgp-substrate : 0
HIA : 0.014
F20% : 0.906
F30% : 0.925
DISTRIBUTION
PPB : 0.996382
VD : 1.426
BBB Penetration : 0.567
Fu : 0.0208615
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.479
CYP 2C19 inhibitor : 0.064
CYP 2C19 substrate : 0.964
CYP 2C9 inhibitor : 0.091
CYP 2C9 substrate : 0.403
CYP 2D6 inhibitor : 0.121
CYP 2D6 substrate : 0.857
CYP 3A4 inhibitor : 0.338
CYP 3A4 substrate : 0.623
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MEDICINAL CHEMISTRY
QED : 0.425
SAscore : 5.447
Fsp : 0.935
MCE-18 : 133.2
NPscore : 3.267
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 : 0.028
H-HT : 0.135
DILI : 0.024
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.189
FDAMDD : 0.665
Skin Sensitization : 0.22
Carcinogencity : 0.017
Eye Corrosion : 0.003
Eye Irritation : 0.194
Respiratory Toxicity : 0.739
Bioconcentration Factor : 3.012
IGC50 : 5.328
LC50FM : 6.702
LC50DM : 6.461
NR-AR : 0.004
NR-AR-LBD: 0.043
NR-AhR : 0
NR-Aromatase : 0.319
NR-ER : 0.309
NR-ER-LBD : 0.905
NR-PPAR-gamma : 0.04
SR-ARE : 0.123
SR-ATAD5 : 0.002
SR-HSE : 0.051
SR-MMP : 0.798
SR-p53 : 0.005
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 : 12.451
t1/2 : 0.008
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