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

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Chemoinformaics analysis of METHYL MALVALATE


Physiochemical Properties
Molecular Weight 294.479 nRot 14
Heavy Atom Molecular Weight 260.207 nRig 4
Exact Molecular Weight 294.256 nRing 1
Solubility: LogS -5.792 nHRing 0
Solubility: LogP 6.628 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 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 56.005
nHD 0 BPOL 36.713
Medicinal Chemistry Properties
QED 0.225
Synth 2.402
Natural Product Likeliness 0.632
NR-PPAR-gamma 0.798
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.526
Pgp-sub 0
HIA 0.002
CACO-2 -4.688
Distribution
MDCK 0.0000185
BBB 0.334
PPB 0.949367
VDSS 3.203
Metabolism
FU 0.0102585
CYP1A2-inh 0.536
CYP1A2-sub 0.197
CYP2c19-inh 0.48
CYP2c19-sub 0.07
CYP2c9-inh 0.354
CYP2c9-sub 0.914
CYP2d6-inh 0.086
CYP2d6-sub 0.076
CYP3a4-inh 0.674
CYP3a4-sub 0.105
Excretion
CL 5.961
T12 0.315
Toxicity
hERG 0.083
Ames 0.004
ROA 0.013
SkinSen 0.955
Carcinogencity 0.09
EI 0.913
Respiratory 0.674
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.568002
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