Canonical Smiles : COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC5=C(C=C4)OCO5
Inchi Key : IGFBIJDAWSAJIF-UHFFFAOYSA-N
IUPAC : 2-(1,3-benzodioxol-5-yl)-3-methoxyfuro[2,3-h]chromen-4-one
Pubchem ID : 3083586
Smiles : COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC5=C(C=C4)OCO5
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 336.06
Volume : 323.411
Density : 1.039
nHA : 6
nHD : 0
nRot : 2
nRing : 5
Max Ring : 13
nHet: 6
fChar : 0
nRig : 26
Flexibility : 0.077
Stereo Centers : 0
TPSA : 71.04
logS : -5.491
logP: 3.996
logD7.4 : 3.17
ABSORPTION
Caco-2 Permeability : -4.738
MDCK Permeability : 0.0000492291
Pgp-inhibitor : 0.995
Pgp-substrate : 0
HIA : 0.003
F20% : 0.002
F30% : 0.004
DISTRIBUTION
PPB : 0.912112
VD : 0.44
BBB Penetration : 0.01
Fu : 0.0778441
METABOLISM
CYP 1A2 inhibitor : 0.978
CYP 1A2 substrate : 0.34
CYP 2C19 inhibitor : 0.958
CYP 2C19 substrate : 0.074
CYP 2C9 inhibitor : 0.804
CYP 2C9 substrate : 0.922
CYP 2D6 inhibitor : 0.835
CYP 2D6 substrate : 0.915
CYP 3A4 inhibitor : 0.916
CYP 3A4 substrate : 0.157
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MEDICINAL CHEMISTRY
QED : 0.552
SAscore : 2.539
Fsp : 0.105
MCE-18 : 52.381
NPscore : 0.9
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.352
DILI : 0.982
AMES Toxicity : 0.43
Rat Oral Acute Toxicity : 0.125
FDAMDD : 0.076
Skin Sensitization : 0.066
Carcinogencity : 0.941
Eye Corrosion : 0.003
Eye Irritation : 0.254
Respiratory Toxicity : 0.767
Bioconcentration Factor : 1.964
IGC50 : 4.451
LC50FM : 6.652
LC50DM : 6.163
NR-AR : 0.18
NR-AR-LBD: 0.187
NR-AhR : 0.969
NR-Aromatase : 0.793
NR-ER : 0.401
NR-ER-LBD : 0.197
NR-PPAR-gamma : 0.019
SR-ARE : 0.893
SR-ATAD5 : 0.917
SR-HSE : 0.162
SR-MMP : 0.742
SR-p53 : 0.899
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.763
t1/2 : 0.18
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