Canonical Smiles : CC1CCC2(C(C1(C)CCC(=CC(=O)O)C=O)CCC=C2C)C
Inchi Key : LUZARHTWSOXFLP-DQLOYZPXSA-N
IUPAC : (Z)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-formylpent-2-enoic acid
Pubchem ID : 6438696
Smiles : CC1CCC2(C(C1(C)CCC(=CC(=O)O)C=O)CCC=C2C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 318.22
Volume : 353.188
Density : 0.901
nHA : 3
nHD : 1
nRot : 5
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 14
Flexibility : 0.357
Stereo Centers : 4
TPSA : 54.37
logS : -4.381
logP: 3.911
logD7.4 : 3.648
ABSORPTION
Caco-2 Permeability : -5.036
MDCK Permeability : 0.0000248382
Pgp-inhibitor : 0.012
Pgp-substrate : 0
HIA : 0.033
F20% : 0.006
F30% : 0.002
DISTRIBUTION
PPB : 0.942957
VD : 0.446
BBB Penetration : 0.185
Fu : 0.0492983
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.403
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.885
CYP 2C9 inhibitor : 0.093
CYP 2C9 substrate : 0.953
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.452
CYP 3A4 inhibitor : 0.117
CYP 3A4 substrate : 0.195
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MEDICINAL CHEMISTRY
QED : 0.451
SAscore : 4.53
Fsp : 0.7
MCE-18 : 42
NPscore : 3.135
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.265
DILI : 0.086
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.023
FDAMDD : 0.421
Skin Sensitization : 0.946
Carcinogencity : 0.326
Eye Corrosion : 0.911
Eye Irritation : 0.828
Respiratory Toxicity : 0.969
Bioconcentration Factor : 0.414
IGC50 : 3.517
LC50FM : 5.135
LC50DM : 5.171
NR-AR : 0.055
NR-AR-LBD: 0.051
NR-AhR : 0.002
NR-Aromatase : 0.038
NR-ER : 0.101
NR-ER-LBD : 0.7
NR-PPAR-gamma : 0.973
SR-ARE : 0.72
SR-ATAD5 : 0.01
SR-HSE : 0.454
SR-MMP : 0.389
SR-p53 : 0.136
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.596
t1/2 : 0.783
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