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

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Chemoinformaics analysis of Methyl 3-butenoate


Physiochemical Properties
Molecular Weight 100.117 nRot 2
Heavy Atom Molecular Weight 92.053 nRig 2
Exact Molecular Weight 100.052 nRing 0
Solubility: LogS -0.836 nHRing 0
Solubility: LogP 1.095 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 15.2883
nHD 0 BPOL 10.6297
Medicinal Chemistry Properties
QED 0.359
Synth 2.385
Natural Product Likeliness 1.223
NR-PPAR-gamma 0.046
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.005
HIA 0.007
CACO-2 -4.233
Distribution
MDCK 0.0000269
BBB 1
PPB 0.251403
VDSS 0.796
Metabolism
FU 0.760172
CYP1A2-inh 0.746
CYP1A2-sub 0.708
CYP2c19-inh 0.212
CYP2c19-sub 0.877
CYP2c9-inh 0.028
CYP2c9-sub 0.428
CYP2d6-inh 0.01
CYP2d6-sub 0.601
CYP3a4-inh 0.014
CYP3a4-sub 0.295
Excretion
CL 9.118
T12 0.871
Toxicity
hERG 0.015
Ames 0.037
ROA 0.295
SkinSen 0.94
Carcinogencity 0.428
EI 0.95
Respiratory 0.735
NR-Aromatase 0.054
Antiviral Prediction
Antiviral No
Prediction 0.944861
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