Canonical Smiles : Cc1(Cccc2(C1Cc=C(C2(C=O)O)C=O)C)C
Inchi Key : Qgmwduuhvvlhnp-Aegppilisa-N
IUPAC : (1S,4As,8As)-1-Hydroxy-5,5,8A-Trimethyl-4A,6,7,8-Tetrahydro-4H-Naphthalene-1,2-Dicarbaldehyde
Pubchem ID : 72502
Smiles : CC1(C)CCCC2(C)C1CC=C(C=O)C2(O)C=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 250.16
Volume : 269.345
Density : 0.929
nHA : 3
nHD : 1
nRot : 2
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 13
Flexibility : 0.154
Stereo Centers : 3
TPSA : 54.37
logS : -3.663
logP: 2.482
logD7.4 : 2.996
ABSORPTION
Caco-2 Permeability : -4.621
MDCK Permeability : 0.0000237454
Pgp-inhibitor : 0.005
Pgp-substrate : 0
HIA : 0.026
F20% : 0.005
F30% : 0.002
DISTRIBUTION
PPB : 0.669185
VD : 1.936
BBB Penetration : 0.996
Fu : 0.232506
METABOLISM
CYP 1A2 inhibitor : 0.014
CYP 1A2 substrate : 0.627
CYP 2C19 inhibitor : 0.051
CYP 2C19 substrate : 0.71
CYP 2C9 inhibitor : 0.031
CYP 2C9 substrate : 0.262
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.104
CYP 3A4 inhibitor : 0.426
CYP 3A4 substrate : 0.827
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MEDICINAL CHEMISTRY
QED : 0.765
SAscore : 4.359
Fsp : 0.733
MCE-18 : 44.462
NPscore : 3.248
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.022
H-HT : 0.245
DILI : 0.057
AMES Toxicity : 0.826
Rat Oral Acute Toxicity : 0.109
FDAMDD : 0.887
Skin Sensitization : 0.945
Carcinogencity : 0.575
Eye Corrosion : 0.725
Eye Irritation : 0.928
Respiratory Toxicity : 0.977
Bioconcentration Factor : 0.519
IGC50 : 3.501
LC50FM : 4.511
LC50DM : 5.126
NR-AR : 0.611
NR-AR-LBD: 0.544
NR-AhR : 0.037
NR-Aromatase : 0.863
NR-ER : 0.274
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.124
SR-ARE : 0.071
SR-ATAD5 : 0.196
SR-HSE : 0.351
SR-MMP : 0.773
SR-p53 : 0.859
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.913
t1/2 : 0.162
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