Canonical Smiles : CC1(CCCC2(C1CC=C(C2C=O)C=O)C)C
Inchi Key : AZJUJOFIHHNCSV-VNHYZAJKSA-N
IUPAC : (1S,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
Pubchem ID : 667499
Smiles : CC1(C)CCCC2(C)C(C=O)C(C=O)=CCC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 234.16
Volume : 260.554
Density : 0.899
nHA : 2
nHD : 0
nRot : 2
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 13
Flexibility : 0.154
Stereo Centers : 3
TPSA : 34.14
logS : -3.446
logP: 2.884
logD7.4 : 2.94
ABSORPTION
Caco-2 Permeability : -4.652
MDCK Permeability : 0.0000205725
Pgp-inhibitor : 0.003
Pgp-substrate : 0
HIA : 0.028
F20% : 0.031
F30% : 0.004
DISTRIBUTION
PPB : 0.547198
VD : 2.517
BBB Penetration : 0.926
Fu : 0.346523
METABOLISM
CYP 1A2 inhibitor : 0.03
CYP 1A2 substrate : 0.418
CYP 2C19 inhibitor : 0.096
CYP 2C19 substrate : 0.808
CYP 2C9 inhibitor : 0.085
CYP 2C9 substrate : 0.573
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.448
CYP 3A4 inhibitor : 0.208
CYP 3A4 substrate : 0.297
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MEDICINAL CHEMISTRY
QED : 0.688
SAscore : 4.143
Fsp : 0.733
MCE-18 : 39.231
NPscore : 3.265
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 : 0.006
H-HT : 0.248
DILI : 0.036
AMES Toxicity : 0.078
Rat Oral Acute Toxicity : 0.015
FDAMDD : 0.938
Skin Sensitization : 0.954
Carcinogencity : 0.25
Eye Corrosion : 0.966
Eye Irritation : 0.951
Respiratory Toxicity : 0.983
Bioconcentration Factor : 1.539
IGC50 : 4.535
LC50FM : 5.762
LC50DM : 5.877
NR-AR : 0.007
NR-AR-LBD: 0.007
NR-AhR : 0.002
NR-Aromatase : 0.553
NR-ER : 0.156
NR-ER-LBD : 0.351
NR-PPAR-gamma : 0.795
SR-ARE : 0.054
SR-ATAD5 : 0.009
SR-HSE : 0.209
SR-MMP : 0.909
SR-p53 : 0.683
Acute/Aquatic Toxicity Rule : 1
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 : 4.802
t1/2 : 0.316
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