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

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Chemoinformaics analysis of HEX-3-ENYL FORMATE


Physiochemical Properties
Molecular Weight 128.171 nRot 5
Heavy Atom Molecular Weight 116.075 nRig 2
Exact Molecular Weight 128.084 nRing 0
Solubility: LogS -1.751 nHRing 0
Solubility: LogP 2.33 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 21.2955
nHD 0 BPOL 14.6425
Medicinal Chemistry Properties
QED 0.319
Synth 3.067
Natural Product Likeliness 1.957
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.007
HIA 0.004
CACO-2 -4.252
Distribution
MDCK 0.0000632
BBB 0.998
PPB 0.160457
VDSS 0.88
Metabolism
FU 0.749051
CYP1A2-inh 0.846
CYP1A2-sub 0.287
CYP2c19-inh 0.264
CYP2c19-sub 0.463
CYP2c9-inh 0.037
CYP2c9-sub 0.744
CYP2d6-inh 0.049
CYP2d6-sub 0.376
CYP3a4-inh 0.066
CYP3a4-sub 0.188
Excretion
CL 8.837
T12 0.813
Toxicity
hERG 0.005
Ames 0.026
ROA 0.009
SkinSen 0.919
Carcinogencity 0.91
EI 0.981
Respiratory 0.203
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.950486
OSADHI

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