Canonical Smiles : CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C6C4OC(=O)C6(C=CC5=O)C)C)CC(=O)OC)C
Inchi Key : JZIQWNPPBKFOPT-LSYMHUITSA-N
IUPAC : methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
Pubchem ID : 12313376
Smiles : CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C6C4OC(=O)C6(C=CC5=O)C)C)CC(=O)OC)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 466.2
Volume : 467.286
Density : 0.998
nHA : 7
nHD : 0
nRot : 4
nRing : 6
Max Ring : 17
nHet: 7
fChar : 0
nRig : 30
Flexibility : 0.133
Stereo Centers : 9
TPSA : 92.04
logS : -5.119
logP: 2.815
logD7.4 : 3.395
ABSORPTION
Caco-2 Permeability : -5.175
MDCK Permeability : 0.0000630694
Pgp-inhibitor : 0.999
Pgp-substrate : 0.922
HIA : 0.04
F20% : 0.95
F30% : 0.93
DISTRIBUTION
PPB : 0.940609
VD : 3.878
BBB Penetration : 0.764
Fu : 0.0557595
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.816
CYP 2C19 inhibitor : 0.557
CYP 2C19 substrate : 0.78
CYP 2C9 inhibitor : 0.68
CYP 2C9 substrate : 0.034
CYP 2D6 inhibitor : 0.081
CYP 2D6 substrate : 0.072
CYP 3A4 inhibitor : 0.934
CYP 3A4 substrate : 0.871
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MEDICINAL CHEMISTRY
QED : 0.495
SAscore : 5.318
Fsp : 0.593
MCE-18 : 135.14
NPscore : 3.12
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.057
H-HT : 0.293
DILI : 0.149
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.984
FDAMDD : 0.937
Skin Sensitization : 0.026
Carcinogencity : 0.769
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.968
Bioconcentration Factor : 1.959
IGC50 : 4.566
LC50FM : 6.652
LC50DM : 6.714
NR-AR : 0.023
NR-AR-LBD: 0.539
NR-AhR : 0.013
NR-Aromatase : 0.822
NR-ER : 0.159
NR-ER-LBD : 0.818
NR-PPAR-gamma : 0.923
SR-ARE : 0.874
SR-ATAD5 : 0.51
SR-HSE : 0.775
SR-MMP : 0.689
SR-p53 : 0.92
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 18.079
t1/2 : 0.023
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