Canonical Smiles : Cc1=Cc(=O)C(=C(C)C)Cc2C1Ccc2(C)O
Inchi Key : Rhbohexdguviiy-Whofxgatsa-N
IUPAC : (3S,3As,8Ar)-3-Hydroxy-3,8-Dimethyl-5-Propan-2-Ylidene-2,3A,4,8A-Tetrahydro-1H-Azulen-6-One
Pubchem ID : 189061
Smiles : CC(C)=C1CC2C(=C(C)CC1=O)CCC2(C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 234.16
Volume : 260.554
Density : 0.899
nHA : 2
nHD : 1
nRot : 0
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 2
TPSA : 37.3
logS : -3.509
logP: 2.796
logD7.4 : 2.236
ABSORPTION
Caco-2 Permeability : -4.597
MDCK Permeability : 0.0000176509
Pgp-inhibitor : 0.026
Pgp-substrate : 0.023
HIA : 0.012
F20% : 0.725
F30% : 0.003
DISTRIBUTION
PPB : 0.823749
VD : 1.36
BBB Penetration : 0.679
Fu : 0.164788
METABOLISM
CYP 1A2 inhibitor : 0.055
CYP 1A2 substrate : 0.167
CYP 2C19 inhibitor : 0.186
CYP 2C19 substrate : 0.859
CYP 2C9 inhibitor : 0.049
CYP 2C9 substrate : 0.143
CYP 2D6 inhibitor : 0.029
CYP 2D6 substrate : 0.224
CYP 3A4 inhibitor : 0.063
CYP 3A4 substrate : 0.461
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MEDICINAL CHEMISTRY
QED : 0.516
SAscore : 4.33
Fsp : 0.667
MCE-18 : 37.2
NPscore : 2.798
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 : 0.01
H-HT : 0.056
DILI : 0.148
AMES Toxicity : 0.027
Rat Oral Acute Toxicity : 0.891
FDAMDD : 0.114
Skin Sensitization : 0.351
Carcinogencity : 0.84
Eye Corrosion : 0.062
Eye Irritation : 0.224
Respiratory Toxicity : 0.963
Bioconcentration Factor : 0.524
IGC50 : 3.414
LC50FM : 4.319
LC50DM : 3.942
NR-AR : 0.032
NR-AR-LBD: 0.006
NR-AhR : 0.01
NR-Aromatase : 0.012
NR-ER : 0.141
NR-ER-LBD : 0.017
NR-PPAR-gamma : 0.022
SR-ARE : 0.111
SR-ATAD5 : 0.006
SR-HSE : 0.384
SR-MMP : 0.071
SR-p53 : 0.102
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 : 14.348
t1/2 : 0.517
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