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

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Chemoinformaics analysis of HEXYL LAURATE


Physiochemical Properties
Molecular Weight 284.484 nRot 15
Heavy Atom Molecular Weight 248.196 nRig 1
Exact Molecular Weight 284.272 nRing 0
Solubility: LogS -6.843 nHRing 0
Solubility: LogP 7.484 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 55.6685
nHD 0 BPOL 38.7195
Medicinal Chemistry Properties
QED 0.271
Synth 1.798
Natural Product Likeliness 0.195
NR-PPAR-gamma 0.075
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.013
Pgp-sub 0.003
HIA 0.002
CACO-2 -4.761
Distribution
MDCK 0.0000158
BBB 0.139
PPB 0.973363
VDSS 2.035
Metabolism
FU 0.0165597
CYP1A2-inh 0.636
CYP1A2-sub 0.192
CYP2c19-inh 0.511
CYP2c19-sub 0.065
CYP2c9-inh 0.236
CYP2c9-sub 0.906
CYP2d6-inh 0.176
CYP2d6-sub 0.049
CYP3a4-inh 0.383
CYP3a4-sub 0.068
Excretion
CL 6.386
T12 0.249
Toxicity
hERG 0.312
Ames 0.004
ROA 0.04
SkinSen 0.953
Carcinogencity 0.076
EI 0.974
Respiratory 0.879
NR-Aromatase 0.078
Antiviral Prediction
Antiviral Yes
Prediction 0.591132
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A database of all the medicinal plants having PAN India presence.
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