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

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Chemoinformaics analysis of 1-HEPTACOSANOL


Physiochemical Properties
Molecular Weight 396.744 nRot 25
Heavy Atom Molecular Weight 340.296 nRig 0
Exact Molecular Weight 396.433 nRing 0
Solubility: LogS -7.401 nHRing 0
Solubility: LogP 11.49 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 84 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 56 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 83.2324
nHD 1 BPOL 56.1796
Medicinal Chemistry Properties
QED 0.152
Synth 1.486
Natural Product Likeliness 0.268
NR-PPAR-gamma 0.189
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -5.27
Distribution
MDCK 0.0000036
BBB 0.004
PPB 0.983921
VDSS 4.377
Metabolism
FU 0.0100628
CYP1A2-inh 0.051
CYP1A2-sub 0.137
CYP2c19-inh 0.111
CYP2c19-sub 0.045
CYP2c9-inh 0.025
CYP2c9-sub 0.971
CYP2d6-inh 0.102
CYP2d6-sub 0.015
CYP3a4-inh 0.138
CYP3a4-sub 0.013
Excretion
CL 4.901
T12 0.02
Toxicity
hERG 0.51
Ames 0.007
ROA 0.008
SkinSen 0.978
Carcinogencity 0.019
EI 0.916
Respiratory 0.351
NR-Aromatase 0.134
Antiviral Prediction
Antiviral No
Prediction 0.6973
OSADHI

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