OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Methacrolein


Physiochemical Properties
Molecular Weight 70.091 nRot 1
Heavy Atom Molecular Weight 64.043 nRig 30
Exact Molecular Weight 70.0419 nRing 0
Solubility: LogS -2.409 nHRing 0
Solubility: LogP -1.36 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 11 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 5 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 11.4828
nHD 0 BPOL 6.88724
Medicinal Chemistry Properties
QED 0.131
Synth 4.914
Natural Product Likeliness 1.578
NR-PPAR-gamma 0.91
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.951
HIA 0.995
CACO-2 -6.385
Distribution
MDCK 0.0000772
BBB 0.238
PPB 0.767922
VDSS 0.909
Metabolism
FU 0.178195
CYP1A2-inh 0.004
CYP1A2-sub 0.011
CYP2c19-inh 0.002
CYP2c19-sub 0.052
CYP2c9-inh 0
CYP2c9-sub 0.142
CYP2d6-inh 0
CYP2d6-sub 0.129
CYP3a4-inh 0.003
CYP3a4-sub 0.001
Excretion
CL 1.318
T12 0.419
Toxicity
hERG 0.035
Ames 0.639
ROA 0.097
SkinSen 0.065
Carcinogencity 0.022
EI 0.004
Respiratory 0.011
NR-Aromatase 0.942
Antiviral Prediction
Antiviral No
Prediction 0.932361
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