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

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Chemoinformaics analysis of HEXYL PALMITATE


Physiochemical Properties
Molecular Weight 340.592 nRot 19
Heavy Atom Molecular Weight 296.24 nRig 1
Exact Molecular Weight 340.334 nRing 0
Solubility: LogS -7.181 nHRing 0
Solubility: LogP 9.133 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 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 67.6829
nHD 0 BPOL 46.7451
Medicinal Chemistry Properties
QED 0.179
Synth 1.844
Natural Product Likeliness 0.163
NR-PPAR-gamma 0.06
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.939
Distribution
MDCK 0.0000116
BBB 0.05
PPB 0.970494
VDSS 2.777
Metabolism
FU 0.014389
CYP1A2-inh 0.172
CYP1A2-sub 0.17
CYP2c19-inh 0.331
CYP2c19-sub 0.057
CYP2c9-inh 0.105
CYP2c9-sub 0.935
CYP2d6-inh 0.281
CYP2d6-sub 0.031
CYP3a4-inh 0.293
CYP3a4-sub 0.043
Excretion
CL 5.44
T12 0.126
Toxicity
hERG 0.421
Ames 0.004
ROA 0.027
SkinSen 0.963
Carcinogencity 0.046
EI 0.96
Respiratory 0.85
NR-Aromatase 0.105
Antiviral Prediction
Antiviral No
Prediction 0.607941
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A database of all the medicinal plants having PAN India presence.
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