Canonical Smiles : CC(C)CCCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Inchi Key : YABASAWVVRQMEU-YBXTVTTCSA-N
IUPAC : (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Pubchem ID : 12760132
Smiles : CC(C)CCCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 428.4
Volume : 493.444
Density : 0.868
nHA : 1
nHD : 1
nRot : 5
nRing : 5
Max Ring : 18
nHet: 1
fChar : 0
nRig : 22
Flexibility : 0.227
Stereo Centers : 9
TPSA : 20.23
logS : -6.535
logP: 7.601
logD7.4 : 6.028
ABSORPTION
Caco-2 Permeability : -5.024
MDCK Permeability : 0.000011096
Pgp-inhibitor : 0.007
Pgp-substrate : 0
HIA : 0.01
F20% : 0.68
F30% : 0.961
DISTRIBUTION
PPB : 1.00065
VD : 1.51
BBB Penetration : 0.528
Fu : 0.0172783
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.304
CYP 2C19 inhibitor : 0.073
CYP 2C19 substrate : 0.958
CYP 2C9 inhibitor : 0.082
CYP 2C9 substrate : 0.494
CYP 2D6 inhibitor : 0.056
CYP 2D6 substrate : 0.251
CYP 3A4 inhibitor : 0.263
CYP 3A4 substrate : 0.375
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MEDICINAL CHEMISTRY
QED : 0.467
SAscore : 5.253
Fsp : 1
MCE-18 : 129.6
NPscore : 2.876
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 : 0.068
H-HT : 0.199
DILI : 0.015
AMES Toxicity : 0.031
Rat Oral Acute Toxicity : 0.086
FDAMDD : 0.685
Skin Sensitization : 0.795
Carcinogencity : 0.012
Eye Corrosion : 0.003
Eye Irritation : 0.155
Respiratory Toxicity : 0.92
Bioconcentration Factor : 2.784
IGC50 : 5.373
LC50FM : 6.555
LC50DM : 6.406
NR-AR : 0.003
NR-AR-LBD: 0.035
NR-AhR : 0
NR-Aromatase : 0.378
NR-ER : 0.354
NR-ER-LBD : 0.85
NR-PPAR-gamma : 0.036
SR-ARE : 0.106
SR-ATAD5 : 0.002
SR-HSE : 0.054
SR-MMP : 0.773
SR-p53 : 0.003
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 : 14.999
t1/2 : 0.009
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