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

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Chemoinformaics analysis of Granilin


Physiochemical Properties
Molecular Weight 264.321 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 18
Exact Molecular Weight 264.136 nRing 3
Solubility: LogS -2.647 nHRing 1
Solubility: LogP 0.559 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 41.5939
nHD 2 BPOL 22.6681
Medicinal Chemistry Properties
QED 0.392
Synth 4.734
Natural Product Likeliness 3.715
NR-PPAR-gamma 0.846
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.401
CACO-2 -4.977
Distribution
MDCK 0.0000286
BBB 0.91
PPB 0.433639
VDSS 0.803
Metabolism
FU 0.597039
CYP1A2-inh 0.027
CYP1A2-sub 0.098
CYP2c19-inh 0.013
CYP2c19-sub 0.279
CYP2c9-inh 0.016
CYP2c9-sub 0.235
CYP2d6-inh 0.004
CYP2d6-sub 0.299
CYP3a4-inh 0.015
CYP3a4-sub 0.284
Excretion
CL 7.091
T12 0.114
Toxicity
hERG 0.012
Ames 0.015
ROA 0.731
SkinSen 0.138
Carcinogencity 0.651
EI 0.051
Respiratory 0.961
NR-Aromatase 0.039
Antiviral Prediction
Antiviral Yes
Prediction 0.732776
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