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Details of : 3-Methylbutanal
Canonical Smiles : Cc(C)Cc=O
Inchi Key : Yghrjjrrzdovpd-Uhfffaoysa-N
IUPAC : 3-Methylbutanal
Pubchem ID : 11552
Smiles : CC(C)CC=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 86.07
Volume : 101.19
Density : 0.851
nHA : 1
nHD : 0
nRot : 2
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 2
Stereo Centers : 0
TPSA : 17.07
logS : -0.658
logP: 1.051
logD7.4 : 1.031
ABSORPTION
Caco-2 Permeability : -4.223
MDCK Permeability : 0.0000344812
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.034
F30% : 0.02
DISTRIBUTION
PPB : 0.336648
VD : 1.391
BBB Penetration : 0.962
Fu : 0.764484
METABOLISM
CYP 1A2 inhibitor : 0.39
CYP 1A2 substrate : 0.339
CYP 2C19 inhibitor : 0.043
CYP 2C19 substrate : 0.747
CYP 2C9 inhibitor : 0.024
CYP 2C9 substrate : 0.663
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.297
CYP 3A4 inhibitor : 0.014
CYP 3A4 substrate : 0.215
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MEDICINAL CHEMISTRY
QED : 0.462
SAscore : 2.76
Fsp : 0.8
MCE-18 : 0
NPscore : 1.593
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 : 0.035
H-HT : 0.038
DILI : 0.042
AMES Toxicity : 0.132
Rat Oral Acute Toxicity : 0.03
FDAMDD : 0.031
Skin Sensitization : 0.946
Carcinogencity : 0.063
Eye Corrosion : 0.992
Eye Irritation : 0.994
Respiratory Toxicity : 0.966
Bioconcentration Factor : 0.636
IGC50 : 2.803
LC50FM : 3.561
LC50DM : 3.853
NR-AR : 0.004
NR-AR-LBD: 0.003
NR-AhR : 0.018
NR-Aromatase : 0.005
NR-ER : 0.251
NR-ER-LBD : 0.017
NR-PPAR-gamma : 0.004
SR-ARE : 0.015
SR-ATAD5 : 0.006
SR-HSE : 0.019
SR-MMP : 0.01
SR-p53 : 0.093
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.047
t1/2 : 0.717
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