Canonical Smiles : Cc1(Cccc2(C1Cc(C(=C2)C=O)O)C)C
Inchi Key : Wjdomtamqvnrcx-Uhfffaoysa-N
IUPAC : 3-Hydroxy-5,5,8A-Trimethyl-3,4,4A,6,7,8-Hexahydronaphthalene-2-Carbaldehyde
Pubchem ID : 53462599
Smiles : CC1(C)CCCC2(C)C=C(C=O)C(O)CC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.16
Volume : 245.895
Density : 0.903
nHA : 2
nHD : 1
nRot : 1
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 3
TPSA : 37.3
logS : -3.395
logP: 2.581
logD7.4 : 2.946
ABSORPTION
Caco-2 Permeability : -4.611
MDCK Permeability : 0.0000282187
Pgp-inhibitor : 0.001
Pgp-substrate : 0.002
HIA : 0.025
F20% : 0.004
F30% : 0.001
DISTRIBUTION
PPB : 0.704465
VD : 1.486
BBB Penetration : 0.86
Fu : 0.309453
METABOLISM
CYP 1A2 inhibitor : 0.024
CYP 1A2 substrate : 0.568
CYP 2C19 inhibitor : 0.162
CYP 2C19 substrate : 0.844
CYP 2C9 inhibitor : 0.143
CYP 2C9 substrate : 0.838
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.262
CYP 3A4 inhibitor : 0.122
CYP 3A4 substrate : 0.264
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MEDICINAL CHEMISTRY
QED : 0.693
SAscore : 4.407
Fsp : 0.786
MCE-18 : 39.6
NPscore : 3.156
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 : 0.016
H-HT : 0.152
DILI : 0.044
AMES Toxicity : 0.061
Rat Oral Acute Toxicity : 0.063
FDAMDD : 0.957
Skin Sensitization : 0.384
Carcinogencity : 0.673
Eye Corrosion : 0.748
Eye Irritation : 0.973
Respiratory Toxicity : 0.97
Bioconcentration Factor : 1.27
IGC50 : 4.322
LC50FM : 5.421
LC50DM : 5.753
NR-AR : 0.018
NR-AR-LBD: 0.005
NR-AhR : 0.002
NR-Aromatase : 0.102
NR-ER : 0.109
NR-ER-LBD : 0.022
NR-PPAR-gamma : 0.264
SR-ARE : 0.053
SR-ATAD5 : 0.005
SR-HSE : 0.027
SR-MMP : 0.795
SR-p53 : 0.023
Acute/Aquatic Toxicity Rule : 2
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 : 5.254
t1/2 : 0.357
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