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

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Chemoinformaics analysis of Javlor


Physiochemical Properties
Molecular Weight 816.943 nRot 7
Heavy Atom Molecular Weight 762.511 nRig 1
Exact Molecular Weight 816.391 nRing 9
Solubility: LogS -8.287 nHRing 6
Solubility: LogP 15.418 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 3
Base Count 2 No. of Aliphatic Carbocycles Rings 1
Atoms Count 113 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 59 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 2
No. of Carbon atom 45 No. of Saturated Rings 3
No. of Nitrogen atom 4 No. of Arom Atom 15
No. of Oxygen atom 8 No. of Arom Bond 16
nHA 11 APOL 123.087
nHD 2 BPOL 71.6472
Medicinal Chemistry Properties
QED 0.056
Synth 1.974
Natural Product Likeliness 0.098
NR-PPAR-gamma 0.021
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -5.487
Distribution
MDCK 0.00000129
BBB 0.001
PPB 1.0284
VDSS 5.016
Metabolism
FU 0.00532617
CYP1A2-inh 0.017
CYP1A2-sub 0.1
CYP2c19-inh 0.079
CYP2c19-sub 0.041
CYP2c9-inh 0.009
CYP2c9-sub 0.978
CYP2d6-inh 0.015
CYP2d6-sub 0.005
CYP3a4-inh 0.117
CYP3a4-sub 0.007
Excretion
CL 4.56
T12 0.005
Toxicity
hERG 0.679
Ames 0.005
ROA 0.005
SkinSen 0.988
Carcinogencity 0.013
EI 0.913
Respiratory 0.377
NR-Aromatase 0.044
Antiviral Prediction
Antiviral Yes
Prediction 0.91463
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A database of all the medicinal plants having PAN India presence.
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