Canonical Smiles : Cc(Ccc(C(C)Co)O)C1Ccc2(C1(Ccc34C2Ccc5C3(C4)Ccc(C5(C)C)O)C)C
Inchi Key : Rcwqnggfuwuziq-Iaehbqnrsa-N
IUPAC : 6-[(1S,3R,12S,16R)-6-Hydroxy-7,7,12,16-Tetramethyl-15-Pentacyclo[9.7.0.01,3.03,8.012,16]Octadecanyl]-2-Methylheptane-1,3-Diol
Pubchem ID : 146159243
Smiles : CC(CO)C(O)CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 460.39
Volume : 511.024
Density : 0.901
nHA : 3
nHD : 3
nRot : 6
nRing : 5
Max Ring : 18
nHet: 3
fChar : 0
nRig : 22
Flexibility : 0.273
Stereo Centers : 11
TPSA : 60.69
logS : -4.56
logP: 4.83
logD7.4 : 4.532
ABSORPTION
Caco-2 Permeability : -4.865
MDCK Permeability : 0.0000220407
Pgp-inhibitor : 0.016
Pgp-substrate : 0
HIA : 0.016
F20% : 0.672
F30% : 0.935
DISTRIBUTION
PPB : 0.98883
VD : 1.421
BBB Penetration : 0.367
Fu : 0.0177815
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.417
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.935
CYP 2C9 inhibitor : 0.08
CYP 2C9 substrate : 0.279
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.737
CYP 3A4 inhibitor : 0.293
CYP 3A4 substrate : 0.534
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MEDICINAL CHEMISTRY
QED : 0.443
SAscore : 5.6
Fsp : 1
MCE-18 : 133.2
NPscore : 3.082
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.066
H-HT : 0.294
DILI : 0.01
AMES Toxicity : 0.037
Rat Oral Acute Toxicity : 0.111
FDAMDD : 0.763
Skin Sensitization : 0.457
Carcinogencity : 0.012
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.903
Bioconcentration Factor : 2.657
IGC50 : 4.964
LC50FM : 5.627
LC50DM : 5.86
NR-AR : 0.007
NR-AR-LBD: 0.06
NR-AhR : 0
NR-Aromatase : 0.525
NR-ER : 0.287
NR-ER-LBD : 0.734
NR-PPAR-gamma : 0.087
SR-ARE : 0.087
SR-ATAD5 : 0.002
SR-HSE : 0.053
SR-MMP : 0.92
SR-p53 : 0.019
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 : 17.215
t1/2 : 0.026
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