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

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Chemoinformaics analysis of Chlorojanerin


Physiochemical Properties
Molecular Weight 398.839 nRot 4
Heavy Atom Molecular Weight 375.655 nRig 20
Exact Molecular Weight 398.113 nRing 3
Solubility: LogS -2.617 nHRing 1
Solubility: LogP 0.874 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 54.8602
nHD 3 BPOL 28.7918
Medicinal Chemistry Properties
QED 0.273
Synth 5.192
Natural Product Likeliness 3.583
NR-PPAR-gamma 0.044
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.452
CACO-2 -5.573
Distribution
MDCK 0.000204553
BBB 0.374
PPB 0.62149
VDSS 0.598
Metabolism
FU 0.471137
CYP1A2-inh 0.05
CYP1A2-sub 0.053
CYP2c19-inh 0.016
CYP2c19-sub 0.074
CYP2c9-inh 0.046
CYP2c9-sub 0.031
CYP2d6-inh 0.005
CYP2d6-sub 0.09
CYP3a4-inh 0.057
CYP3a4-sub 0.204
Excretion
CL 6.171
T12 0.806
Toxicity
hERG 0.043
Ames 0.081
ROA 0.804
SkinSen 0.503
Carcinogencity 0.717
EI 0.133
Respiratory 0.979
NR-Aromatase 0.91
Antiviral Prediction
Antiviral Yes
Prediction 0.69712
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