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

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Chemoinformaics analysis of 1-NAPHTHOIC ACID


Physiochemical Properties
Molecular Weight 172.183 nRot 1
Heavy Atom Molecular Weight 164.119 nRig 12
Exact Molecular Weight 172.052 nRing 2
Solubility: LogS -3.014 nHRing 0
Solubility: LogP 3.003 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 2 No. of Arom Bond 11
nHA 1 APOL 25.3083
nHD 1 BPOL 8.89366
Medicinal Chemistry Properties
QED 0.717
Synth 1.364
Natural Product Likeliness -0.348
NR-PPAR-gamma 0.225
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.022
CACO-2 -4.659
Distribution
MDCK 0.0000181
BBB 0.39
PPB 0.918102
VDSS 0.198
Metabolism
FU 0.061733
CYP1A2-inh 0.315
CYP1A2-sub 0.126
CYP2c19-inh 0.071
CYP2c19-sub 0.062
CYP2c9-inh 0.269
CYP2c9-sub 0.115
CYP2d6-inh 0.032
CYP2d6-sub 0.102
CYP3a4-inh 0.019
CYP3a4-sub 0.085
Excretion
CL 1.84
T12 0.775
Toxicity
hERG 0.122
Ames 0.012
ROA 0.173
SkinSen 0.448
Carcinogencity 0.148
EI 0.99
Respiratory 0.886
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.629258
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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