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

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Chemoinformaics analysis of 2-DECENOIC ACID


Physiochemical Properties
Molecular Weight 170.252 nRot 7
Heavy Atom Molecular Weight 152.108 nRig 2
Exact Molecular Weight 170.131 nRing 0
Solubility: LogS -2.784 nHRing 0
Solubility: LogP 3.57 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 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 18 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 30.3063
nHD 1 BPOL 18.9257
Medicinal Chemistry Properties
QED 0.471
Synth 2.219
Natural Product Likeliness 1.752
NR-PPAR-gamma 0.832
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.549
Distribution
MDCK 0.0000186
BBB 0.85
PPB 0.939429
VDSS 0.28
Metabolism
FU 0.0768027
CYP1A2-inh 0.05
CYP1A2-sub 0.265
CYP2c19-inh 0.022
CYP2c19-sub 0.32
CYP2c9-inh 0.056
CYP2c9-sub 0.967
CYP2d6-inh 0.004
CYP2d6-sub 0.14
CYP3a4-inh 0.013
CYP3a4-sub 0.04
Excretion
CL 6.102
T12 0.822
Toxicity
hERG 0.007
Ames 0.007
ROA 0.035
SkinSen 0.757
Carcinogencity 0.263
EI 0.994
Respiratory 0.201
NR-Aromatase 0.009
Antiviral Prediction
Antiviral No
Prediction 0.952874
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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