Canonical Smiles : CC1CCC2(C(C1(C)CCC(=CC(=O)O)C)CCC=C2C)C
Inchi Key : NLVMTSRTOGOFQD-MWRQYBNOSA-N
IUPAC : (E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
Pubchem ID : 6441458
Smiles : CC1CCC2(C(C1(C)CCC(=CC(=O)O)C)CCC=C2C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 304.24
Volume : 347.034
Density : 0.877
nHA : 2
nHD : 1
nRot : 4
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 13
Flexibility : 0.308
Stereo Centers : 4
TPSA : 37.3
logS : -4.431
logP: 4.981
logD7.4 : 4.343
ABSORPTION
Caco-2 Permeability : -4.855
MDCK Permeability : 0.0000200453
Pgp-inhibitor : 0.334
Pgp-substrate : 0.001
HIA : 0.008
F20% : 0.053
F30% : 0.035
DISTRIBUTION
PPB : 0.98641
VD : 0.561
BBB Penetration : 0.599
Fu : 0.0317867
METABOLISM
CYP 1A2 inhibitor : 0.042
CYP 1A2 substrate : 0.797
CYP 2C19 inhibitor : 0.069
CYP 2C19 substrate : 0.888
CYP 2C9 inhibitor : 0.338
CYP 2C9 substrate : 0.651
CYP 2D6 inhibitor : 0.066
CYP 2D6 substrate : 0.262
CYP 3A4 inhibitor : 0.054
CYP 3A4 substrate : 0.184
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MEDICINAL CHEMISTRY
QED : 0.542
SAscore : 4.175
Fsp : 0.75
MCE-18 : 41.771
NPscore : 3.16
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 : 0.015
H-HT : 0.478
DILI : 0.017
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.026
FDAMDD : 0.067
Skin Sensitization : 0.945
Carcinogencity : 0.068
Eye Corrosion : 0.367
Eye Irritation : 0.713
Respiratory Toxicity : 0.708
Bioconcentration Factor : 1.93
IGC50 : 3.856
LC50FM : 4.733
LC50DM : 5.127
NR-AR : 0.08
NR-AR-LBD: 0.015
NR-AhR : 0.001
NR-Aromatase : 0.036
NR-ER : 0.401
NR-ER-LBD : 0.639
NR-PPAR-gamma : 0.193
SR-ARE : 0.222
SR-ATAD5 : 0.007
SR-HSE : 0.254
SR-MMP : 0.883
SR-p53 : 0.026
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.044
t1/2 : 0.284
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