Canonical Smiles : Cc(=C1Cc2C(Ccc2(C)O)C(Cc1=O)(C)O)C
Inchi Key : Txiknnoolcgade-Uhfffaoysa-N
IUPAC : 3,8-Dihydroxy-3,8-Dimethyl-5-Propan-2-Ylidene-1,2,3A,4,7,8A-Hexahydroazulen-6-One
Pubchem ID : 14632997
Smiles : CC(C)=C1CC2C(CCC2(C)O)C(C)(O)CC1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 252.17
Volume : 271.981
Density : 0.927
nHA : 3
nHD : 2
nRot : 0
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 4
TPSA : 57.53
logS : -2.489
logP: 1.923
logD7.4 : 1.139
ABSORPTION
Caco-2 Permeability : -4.602
MDCK Permeability : 0.000017045
Pgp-inhibitor : 0.088
Pgp-substrate : 0.005
HIA : 0.017
F20% : 0.03
F30% : 0.012
DISTRIBUTION
PPB : 0.599893
VD : 0.582
BBB Penetration : 0.965
Fu : 0.336615
METABOLISM
CYP 1A2 inhibitor : 0.027
CYP 1A2 substrate : 0.474
CYP 2C19 inhibitor : 0.068
CYP 2C19 substrate : 0.869
CYP 2C9 inhibitor : 0.025
CYP 2C9 substrate : 0.164
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.248
CYP 3A4 inhibitor : 0.04
CYP 3A4 substrate : 0.617
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MEDICINAL CHEMISTRY
QED : 0.65
SAscore : 4.403
Fsp : 0.8
MCE-18 : 44.074
NPscore : 2.642
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.141
DILI : 0.171
AMES Toxicity : 0.036
Rat Oral Acute Toxicity : 0.565
FDAMDD : 0.229
Skin Sensitization : 0.197
Carcinogencity : 0.851
Eye Corrosion : 0.004
Eye Irritation : 0.037
Respiratory Toxicity : 0.62
Bioconcentration Factor : 0.358
IGC50 : 2.007
LC50FM : 2.491
LC50DM : 3.515
NR-AR : 0.019
NR-AR-LBD: 0.006
NR-AhR : 0.004
NR-Aromatase : 0.013
NR-ER : 0.169
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.005
SR-ARE : 0.059
SR-ATAD5 : 0.007
SR-HSE : 0.054
SR-MMP : 0.129
SR-p53 : 0.152
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.269
t1/2 : 0.712
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