Canonical Smiles : Cc1Ccc2(Ccc34Cc3(C2C1C)Ccc5C4(Ccc6C5(Ccc(C6(C)C)O)C)C)C
Inchi Key : Ulwyrerwmygjnf-Ulpbyvossa-N
IUPAC : (1R,2R,5R,7S,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-Heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]Tricosan-7-Ol
Pubchem ID : 101600095
Smiles : CC1CCC2(C)CCC34CC3(CCC3C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 426.39
Volume : 484.887
Density : 0.879
nHA : 1
nHD : 1
nRot : 0
nRing : 6
Max Ring : 15
nHet: 1
fChar : 0
nRig : 28
Flexibility : 0
Stereo Centers : 11
TPSA : 20.23
logS : -6.085
logP: 6.66
logD7.4 : 5.365
ABSORPTION
Caco-2 Permeability : -5.137
MDCK Permeability : 0.00000999015
Pgp-inhibitor : 0.004
Pgp-substrate : 0
HIA : 0.013
F20% : 0.74
F30% : 0.975
DISTRIBUTION
PPB : 1.00002
VD : 1.481
BBB Penetration : 0.663
Fu : 0.0210335
METABOLISM
CYP 1A2 inhibitor : 0.015
CYP 1A2 substrate : 0.491
CYP 2C19 inhibitor : 0.053
CYP 2C19 substrate : 0.962
CYP 2C9 inhibitor : 0.082
CYP 2C9 substrate : 0.21
CYP 2D6 inhibitor : 0.047
CYP 2D6 substrate : 0.608
CYP 3A4 inhibitor : 0.237
CYP 3A4 substrate : 0.576
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MEDICINAL CHEMISTRY
QED : 0.418
SAscore : 5.045
Fsp : 1
MCE-18 : 116.2
NPscore : 3.08
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 : 0.018
H-HT : 0.224
DILI : 0.006
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.189
FDAMDD : 0.776
Skin Sensitization : 0.171
Carcinogencity : 0.017
Eye Corrosion : 0.003
Eye Irritation : 0.33
Respiratory Toxicity : 0.949
Bioconcentration Factor : 2.942
IGC50 : 5.41
LC50FM : 6.683
LC50DM : 6.722
NR-AR : 0.002
NR-AR-LBD: 0.045
NR-AhR : 0
NR-Aromatase : 0.728
NR-ER : 0.338
NR-ER-LBD : 0.908
NR-PPAR-gamma : 0.013
SR-ARE : 0.063
SR-ATAD5 : 0.004
SR-HSE : 0.036
SR-MMP : 0.862
SR-p53 : 0.001
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 : 18.464
t1/2 : 0.011
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