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

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Chemoinformaics analysis of CANAVANINE


Physiochemical Properties
Molecular Weight 176.176 nRot 5
Heavy Atom Molecular Weight 164.08 nRig 2
Exact Molecular Weight 176.091 nRing 0
Solubility: LogS -1.171 nHRing 0
Solubility: LogP -3.739 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 4 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 23.1575
nHD 4 BPOL 12.9325
Medicinal Chemistry Properties
QED 0.145
Synth 3.546
Natural Product Likeliness 1.217
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.874
HIA 0.033
CACO-2 -6.434
Distribution
MDCK 0.0036078
BBB 0.413
PPB 0.13233
VDSS 0.66
Metabolism
FU 0.84526
CYP1A2-inh 0.004
CYP1A2-sub 0.038
CYP2c19-inh 0.032
CYP2c19-sub 0.049
CYP2c9-inh 0.041
CYP2c9-sub 0.101
CYP2d6-inh 0.017
CYP2d6-sub 0.206
CYP3a4-inh 0.005
CYP3a4-sub 0.008
Excretion
CL 4.102
T12 0.734
Toxicity
hERG 0.08
Ames 0.128
ROA 0.061
SkinSen 0.24
Carcinogencity 0.074
EI 0.035
Respiratory 0.245
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.87223
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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