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

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Chemoinformaics analysis of HEXYL VALERATE


Physiochemical Properties
Molecular Weight 186.295 nRot 8
Heavy Atom Molecular Weight 164.119 nRig 1
Exact Molecular Weight 186.162 nRing 0
Solubility: LogS -4.324 nHRing 0
Solubility: LogP 4.202 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 34.6434
nHD 0 BPOL 24.6746
Medicinal Chemistry Properties
QED 0.429
Synth 1.675
Natural Product Likeliness 0.22
NR-PPAR-gamma 0.039
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.751
Pgp-sub 0.007
HIA 0.002
CACO-2 -4.433
Distribution
MDCK 0.0000259
BBB 0.794
PPB 0.926762
VDSS 0.54
Metabolism
FU 0.0857441
CYP1A2-inh 0.98
CYP1A2-sub 0.476
CYP2c19-inh 0.807
CYP2c19-sub 0.332
CYP2c9-inh 0.599
CYP2c9-sub 0.789
CYP2d6-inh 0.061
CYP2d6-sub 0.106
CYP3a4-inh 0.206
CYP3a4-sub 0.149
Excretion
CL 10.756
T12 0.7
Toxicity
hERG 0.143
Ames 0.005
ROA 0.065
SkinSen 0.903
Carcinogencity 0.18
EI 0.982
Respiratory 0.407
NR-Aromatase 0.023
Antiviral Prediction
Antiviral No
Prediction 0.671946
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A database of all the medicinal plants having PAN India presence.
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