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

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Chemoinformaics analysis of NONACOSAN-6-ONE


Physiochemical Properties
Molecular Weight 422.782 nRot 26
Heavy Atom Molecular Weight 364.318 nRig 1
Exact Molecular Weight 422.449 nRing 0
Solubility: LogS -7.381 nHRing 0
Solubility: LogP 11.788 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 88 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 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 87.906
nHD 0 BPOL 59.054
Medicinal Chemistry Properties
QED 0.127
Synth 1.686
Natural Product Likeliness 0.273
NR-PPAR-gamma 0.657
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -5.252
Distribution
MDCK 0.00000399
BBB 0.004
PPB 0.979803
VDSS 3.344
Metabolism
FU 0.0072101
CYP1A2-inh 0.041
CYP1A2-sub 0.143
CYP2c19-inh 0.11
CYP2c19-sub 0.047
CYP2c9-inh 0.027
CYP2c9-sub 0.976
CYP2d6-inh 0.057
CYP2d6-sub 0.032
CYP3a4-inh 0.174
CYP3a4-sub 0.015
Excretion
CL 4.706
T12 0.051
Toxicity
hERG 0.53
Ames 0.005
ROA 0.012
SkinSen 0.96
Carcinogencity 0.019
EI 0.911
Respiratory 0.844
NR-Aromatase 0.073
Antiviral Prediction
Antiviral No
Prediction 0.699931
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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