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

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Chemoinformaics analysis of 1-HEPTADECANOL


Physiochemical Properties
Molecular Weight 256.474 nRot 15
Heavy Atom Molecular Weight 220.186 nRig 0
Exact Molecular Weight 256.277 nRing 0
Solubility: LogS -6.631 nHRing 0
Solubility: LogP 7.239 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 1 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 17 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 53.1965
nHD 1 BPOL 36.1155
Medicinal Chemistry Properties
QED 0.364
Synth 1.521
Natural Product Likeliness 0.417
NR-PPAR-gamma 0.304
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.777
Distribution
MDCK 0.0000141
BBB 0.084
PPB 0.974465
VDSS 2.866
Metabolism
FU 0.0158392
CYP1A2-inh 0.308
CYP1A2-sub 0.188
CYP2c19-inh 0.334
CYP2c19-sub 0.054
CYP2c9-inh 0.112
CYP2c9-sub 0.943
CYP2d6-inh 0.031
CYP2d6-sub 0.044
CYP3a4-inh 0.169
CYP3a4-sub 0.038
Excretion
CL 5.542
T12 0.122
Toxicity
hERG 0.252
Ames 0.006
ROA 0.019
SkinSen 0.956
Carcinogencity 0.04
EI 0.929
Respiratory 0.505
NR-Aromatase 0.15
Antiviral Prediction
Antiviral Yes
Prediction 0.696557
OSADHI

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