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

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Chemoinformaics analysis of HEPTACOSAN-14-ONE


Physiochemical Properties
Molecular Weight 394.728 nRot 24
Heavy Atom Molecular Weight 340.296 nRig 3
Exact Molecular Weight 394.417 nRing 0
Solubility: LogS -2.693 nHRing 0
Solubility: LogP 2.932 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 81.8988
nHD 0 BPOL 55.0412
Medicinal Chemistry Properties
QED 0.29
Synth 3.726
Natural Product Likeliness 2.059
NR-PPAR-gamma 0.928
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.007
HIA 0.884
CACO-2 -5.231
Distribution
MDCK 0.000138886
BBB 0.58
PPB 0.913433
VDSS 0.515
Metabolism
FU 0.0813449
CYP1A2-inh 0.059
CYP1A2-sub 0.134
CYP2c19-inh 0.01
CYP2c19-sub 0.064
CYP2c9-inh 0.004
CYP2c9-sub 0.989
CYP2d6-inh 0.004
CYP2d6-sub 0.111
CYP3a4-inh 0.011
CYP3a4-sub 0.015
Excretion
CL 5.486
T12 0.883
Toxicity
hERG 0.006
Ames 0.015
ROA 0.012
SkinSen 0.25
Carcinogencity 0.024
EI 0.032
Respiratory 0.043
NR-Aromatase 0.013
Antiviral Prediction
Antiviral No
Prediction 0.746931
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A database of all the medicinal plants having PAN India presence.
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