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

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Chemoinformaics analysis of ALEPROLIC-ACID


Physiochemical Properties
Molecular Weight 112.128 nRot 1
Heavy Atom Molecular Weight 104.064 nRig 6
Exact Molecular Weight 112.052 nRing 1
Solubility: LogS -1.156 nHRing 0
Solubility: LogP 1.108 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
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 6 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 16.9583
nHD 1 BPOL 8.89366
Medicinal Chemistry Properties
QED 0.553
Synth 2.577
Natural Product Likeliness 1.057
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.018
CACO-2 -4.747
Distribution
MDCK 0.0000247
BBB 0.474
PPB 0.475822
VDSS 0.336
Metabolism
FU 0.599801
CYP1A2-inh 0.048
CYP1A2-sub 0.183
CYP2c19-inh 0.036
CYP2c19-sub 0.061
CYP2c9-inh 0.083
CYP2c9-sub 0.338
CYP2d6-inh 0.03
CYP2d6-sub 0.27
CYP3a4-inh 0.01
CYP3a4-sub 0.073
Excretion
CL 2.657
T12 0.851
Toxicity
hERG 0.012
Ames 0.017
ROA 0.105
SkinSen 0.94
Carcinogencity 0.168
EI 0.993
Respiratory 0.431
NR-Aromatase 0.008
Antiviral Prediction
Antiviral No
Prediction 0.943861
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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