Canonical Smiles : Cc(=C)C1Ccc2(C1C3Ccc4C(C3(Cc2)C)(Ccc5C4(C(C(C5(C)C)O)C(=O)O)C)C)C(=O)O
Inchi Key : Wlchqshzhflmjh-Vilvjdkqsa-N
IUPAC : (1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,18R)-16-Hydroxy-1,2,14,17,17-Pentamethyl-8-Prop-1-En-2-Ylpentacyclo[11.7.0.02,10.05,9.014,18]Icosane-5,15-Dicarboxylic Acid
Pubchem ID : 161352
Smiles : C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(O)C(C)(C)C5CCC43C)C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 486.33
Volume : 520.695
Density : 0.934
nHA : 5
nHD : 3
nRot : 3
nRing : 5
Max Ring : 20
nHet: 5
fChar : 0
nRig : 27
Flexibility : 0.111
Stereo Centers : 11
TPSA : 94.83
logS : -3.965
logP: 4.673
logD7.4 : 5.362
ABSORPTION
Caco-2 Permeability : -5.623
MDCK Permeability : 0.000018764
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.053
F20% : 0.009
F30% : 0.074
DISTRIBUTION
PPB : 0.944135
VD : 0.478
BBB Penetration : 0.977
Fu : 0.0391121
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.487
CYP 2C19 inhibitor : 0.004
CYP 2C19 substrate : 0.893
CYP 2C9 inhibitor : 0.073
CYP 2C9 substrate : 0.678
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.148
CYP 3A4 inhibitor : 0.014
CYP 3A4 substrate : 0.067
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MEDICINAL CHEMISTRY
QED : 0.425
SAscore : 4.978
Fsp : 0.867
MCE-18 : 108.571
NPscore : 2.84
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.289
DILI : 0.006
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.286
FDAMDD : 0.269
Skin Sensitization : 0.015
Carcinogencity : 0.011
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.91
Bioconcentration Factor : 0.574
IGC50 : 4.771
LC50FM : 5.724
LC50DM : 6.31
NR-AR : 0.008
NR-AR-LBD: 0.011
NR-AhR : 0
NR-Aromatase : 0.148
NR-ER : 0.092
NR-ER-LBD : 0.685
NR-PPAR-gamma : 0.799
SR-ARE : 0.384
SR-ATAD5 : 0.009
SR-HSE : 0.526
SR-MMP : 0.929
SR-p53 : 0.138
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 : 1.433
t1/2 : 0.033
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