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

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Chemoinformaics analysis of BUTYL HEXANOATE


Physiochemical Properties
Molecular Weight 172.268 nRot 7
Heavy Atom Molecular Weight 152.108 nRig 1
Exact Molecular Weight 172.146 nRing 0
Solubility: LogS -3.646 nHRing 0
Solubility: LogP 3.718 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 31.6399
nHD 0 BPOL 22.6681
Medicinal Chemistry Properties
QED 0.436
Synth 1.633
Natural Product Likeliness 0.187
NR-PPAR-gamma 0.025
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.525
Pgp-sub 0.007
HIA 0.002
CACO-2 -4.385
Distribution
MDCK 0.0000285
BBB 0.885
PPB 0.895157
VDSS 0.548
Metabolism
FU 0.146556
CYP1A2-inh 0.983
CYP1A2-sub 0.58
CYP2c19-inh 0.799
CYP2c19-sub 0.414
CYP2c9-inh 0.567
CYP2c9-sub 0.741
CYP2d6-inh 0.055
CYP2d6-sub 0.119
CYP3a4-inh 0.151
CYP3a4-sub 0.167
Excretion
CL 11.523
T12 0.782
Toxicity
hERG 0.111
Ames 0.006
ROA 0.069
SkinSen 0.874
Carcinogencity 0.231
EI 0.983
Respiratory 0.312
NR-Aromatase 0.02
Antiviral Prediction
Antiviral No
Prediction 0.922474
OSADHI

A database of all the medicinal plants having PAN India presence.
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