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

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Chemoinformaics analysis of 9-DECYNOIC ACID


Physiochemical Properties
Molecular Weight 168.236 nRot 7
Heavy Atom Molecular Weight 152.108 nRig 2
Exact Molecular Weight 168.115 nRing 0
Solubility: LogS -2.258 nHRing 0
Solubility: LogP 2.352 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 28.9727
nHD 1 BPOL 16.9193
Medicinal Chemistry Properties
QED 0.468
Synth 2.144
Natural Product Likeliness 0.59
NR-PPAR-gamma 0.921
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0
HIA 0.017
CACO-2 -4.858
Distribution
MDCK 0.0000261
BBB 0.97
PPB 0.946074
VDSS 0.32
Metabolism
FU 0.025952
CYP1A2-inh 0.074
CYP1A2-sub 0.492
CYP2c19-inh 0.037
CYP2c19-sub 0.284
CYP2c9-inh 0.077
CYP2c9-sub 0.959
CYP2d6-inh 0.027
CYP2d6-sub 0.156
CYP3a4-inh 0.018
CYP3a4-sub 0.036
Excretion
CL 2.066
T12 0.824
Toxicity
hERG 0.015
Ames 0.015
ROA 0.207
SkinSen 0.6
Carcinogencity 0.568
EI 0.988
Respiratory 0.693
NR-Aromatase 0.018
Antiviral Prediction
Antiviral No
Prediction 0.941433
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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