Canonical Smiles : CC1C(OC2(C1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC(=C(C=C3)OC)OC
Inchi Key : IYGFCSHMPLAHTK-WBBCYVCWSA-N
IUPAC : (2S,3R,3aS,7aR)-2-(3,4-dimethoxyphenyl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one
Pubchem ID : 36406703
Smiles : CC1C(OC2(C1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC(=C(C=C3)OC)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 388.19
Volume : 400.321
Density : 0.97
nHA : 6
nHD : 0
nRot : 7
nRing : 3
Max Ring : 9
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.389
Stereo Centers : 4
TPSA : 63.22
logS : -3.71
logP: 2.617
logD7.4 : 2.92
ABSORPTION
Caco-2 Permeability : -4.536
MDCK Permeability : 0.0000195663
Pgp-inhibitor : 0.996
Pgp-substrate : 0.001
HIA : 0.011
F20% : 0.011
F30% : 0.533
DISTRIBUTION
PPB : 0.746296
VD : 1.092
BBB Penetration : 0.886
Fu : 0.150602
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.973
CYP 2C19 inhibitor : 0.265
CYP 2C19 substrate : 0.917
CYP 2C9 inhibitor : 0.134
CYP 2C9 substrate : 0.185
CYP 2D6 inhibitor : 0.118
CYP 2D6 substrate : 0.89
CYP 3A4 inhibitor : 0.854
CYP 3A4 substrate : 0.917
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MEDICINAL CHEMISTRY
QED : 0.665
SAscore : 4.441
Fsp : 0.5
MCE-18 : 72.667
NPscore : 1.935
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.033
H-HT : 0.398
DILI : 0.059
AMES Toxicity : 0.047
Rat Oral Acute Toxicity : 0.746
FDAMDD : 0.202
Skin Sensitization : 0.395
Carcinogencity : 0.824
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.813
Bioconcentration Factor : 1.672
IGC50 : 2.673
LC50FM : 4.228
LC50DM : 5.389
NR-AR : 0.19
NR-AR-LBD: 0.146
NR-AhR : 0.214
NR-Aromatase : 0.812
NR-ER : 0.159
NR-ER-LBD : 0.595
NR-PPAR-gamma : 0.004
SR-ARE : 0.627
SR-ATAD5 : 0.186
SR-HSE : 0.032
SR-MMP : 0.247
SR-p53 : 0.941
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.175
t1/2 : 0.494
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