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

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Chemoinformaics analysis of N-Pentacosane


Physiochemical Properties
Molecular Weight 352.691 nRot 22
Heavy Atom Molecular Weight 300.275 nRig 0
Exact Molecular Weight 352.407 nRing 0
Solubility: LogS -7.766 nHRing 0
Solubility: LogP 12.001 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 76.4232
nHD 0 BPOL 52.1668
Medicinal Chemistry Properties
QED 0.17
Synth 1.064
Natural Product Likeliness 0.098
NR-PPAR-gamma 0.06
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -5.205
Distribution
MDCK 0.00000424
BBB 0.008
PPB 0.995387
VDSS 4.893
Metabolism
FU 0.00964202
CYP1A2-inh 0.052
CYP1A2-sub 0.141
CYP2c19-inh 0.134
CYP2c19-sub 0.056
CYP2c9-inh 0.027
CYP2c9-sub 0.97
CYP2d6-inh 0.091
CYP2d6-sub 0.022
CYP3a4-inh 0.15
CYP3a4-sub 0.017
Excretion
CL 4.377
T12 0.013
Toxicity
hERG 0.436
Ames 0.008
ROA 0.017
SkinSen 0.974
Carcinogencity 0.019
EI 0.927
Respiratory 0.266
NR-Aromatase 0.08
Antiviral Prediction
Antiviral No
Prediction 0.587914
OSADHI

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