Canonical Smiles : C1Oc2=C(O1)C=C(C=C2)C=O
Inchi Key : Satculphidqdre-Uhfffaoysa-N
IUPAC : 1,3-Benzodioxole-5-Carbaldehyde
Pubchem ID : 8438
Smiles : O=Cc1ccc2c(c1)OCO2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.03
Volume : 145.636
Density : 1.03
nHA : 3
nHD : 0
nRot : 1
nRing : 2
Max Ring : 9
nHet: 3
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 0
TPSA : 35.53
logS : -2.277
logP: 1.329
logD7.4 : 1.379
ABSORPTION
Caco-2 Permeability : -4.53
MDCK Permeability : 0.000023155
Pgp-inhibitor : 0.002
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.002
F30% : 0.057
DISTRIBUTION
PPB : 0.858145
VD : 1.597
BBB Penetration : 0.914
Fu : 0.114689
METABOLISM
CYP 1A2 inhibitor : 0.993
CYP 1A2 substrate : 0.237
CYP 2C19 inhibitor : 0.588
CYP 2C19 substrate : 0.342
CYP 2C9 inhibitor : 0.096
CYP 2C9 substrate : 0.758
CYP 2D6 inhibitor : 0.779
CYP 2D6 substrate : 0.562
CYP 3A4 inhibitor : 0.498
CYP 3A4 substrate : 0.188
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MEDICINAL CHEMISTRY
QED : 0.565
SAscore : 1.984
Fsp : 0.125
MCE-18 : 20
NPscore : 0.334
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.055
H-HT : 0.029
DILI : 0.043
AMES Toxicity : 0.049
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.034
Skin Sensitization : 0.415
Carcinogencity : 0.927
Eye Corrosion : 0.95
Eye Irritation : 0.987
Respiratory Toxicity : 0.971
Bioconcentration Factor : 0.549
IGC50 : 3.052
LC50FM : 3.894
LC50DM : 4.265
NR-AR : 0.465
NR-AR-LBD: 0.282
NR-AhR : 0.77
NR-Aromatase : 0.014
NR-ER : 0.651
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.001
SR-ARE : 0.046
SR-ATAD5 : 0.195
SR-HSE : 0.015
SR-MMP : 0.055
SR-p53 : 0.454
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.23
t1/2 : 0.666
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