Canonical Smiles : C=C1CCC2C(C3C1CCC3=C)OC(=O)C2=C
Inchi Key : NETSQGRTUNRXEO-XUXIUFHCSA-N
IUPAC : (3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Pubchem ID : 73174
Smiles : C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 230.13
Volume : 249.361
Density : 0.923
nHA : 2
nHD : 0
nRot : 0
nRing : 3
Max Ring : 13
nHet: 2
fChar : 0
nRig : 19
Flexibility : 0
Stereo Centers : 4
TPSA : 26.3
logS : -3.506
logP: 2.639
logD7.4 : 2.537
ABSORPTION
Caco-2 Permeability : -4.578
MDCK Permeability : 0.0000555133
Pgp-inhibitor : 0.025
Pgp-substrate : 0
HIA : 0.003
F20% : 0.781
F30% : 0.01
DISTRIBUTION
PPB : 0.780464
VD : 1.245
BBB Penetration : 0.977
Fu : 0.159198
METABOLISM
CYP 1A2 inhibitor : 0.399
CYP 1A2 substrate : 0.499
CYP 2C19 inhibitor : 0.126
CYP 2C19 substrate : 0.229
CYP 2C9 inhibitor : 0.208
CYP 2C9 substrate : 0.109
CYP 2D6 inhibitor : 0.056
CYP 2D6 substrate : 0.75
CYP 3A4 inhibitor : 0.095
CYP 3A4 substrate : 0.203
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MEDICINAL CHEMISTRY
QED : 0.363
SAscore : 4.402
Fsp : 0.533
MCE-18 : 45.826
NPscore : 2.999
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.199
DILI : 0.502
AMES Toxicity : 0.036
Rat Oral Acute Toxicity : 0.839
FDAMDD : 0.896
Skin Sensitization : 0.064
Carcinogencity : 0.663
Eye Corrosion : 0.005
Eye Irritation : 0.118
Respiratory Toxicity : 0.959
Bioconcentration Factor : 2.33
IGC50 : 4.7
LC50FM : 6.572
LC50DM : 6.148
NR-AR : 0.056
NR-AR-LBD: 0.808
NR-AhR : 0.013
NR-Aromatase : 0.087
NR-ER : 0.095
NR-ER-LBD : 0.705
NR-PPAR-gamma : 0.083
SR-ARE : 0.883
SR-ATAD5 : 0.22
SR-HSE : 0.929
SR-MMP : 0.191
SR-p53 : 0.885
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.016
t1/2 : 0.051
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