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

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Chemoinformaics analysis of CALOMELANOL J


Physiochemical Properties
Molecular Weight 386.403 nRot 2
Heavy Atom Molecular Weight 368.259 nRig 30
Exact Molecular Weight 386.115 nRing 5
Solubility: LogS -5.109 nHRing 2
Solubility: LogP 4.78 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 5 No. of Arom Bond 18
nHA 5 APOL 56.0923
nHD 1 BPOL 23.2657
Medicinal Chemistry Properties
QED 0.517
Synth 3.313
Natural Product Likeliness 1.306
NR-PPAR-gamma 0.942
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.948
Pgp-sub 0
HIA 0.01
CACO-2 -4.875
Distribution
MDCK 0.0000154
BBB 0.126
PPB 0.994917
VDSS 0.333
Metabolism
FU 0.00860219
CYP1A2-inh 0.112
CYP1A2-sub 0.13
CYP2c19-inh 0.956
CYP2c19-sub 0.594
CYP2c9-inh 0.962
CYP2c9-sub 0.969
CYP2d6-inh 0.066
CYP2d6-sub 0.419
CYP3a4-inh 0.57
CYP3a4-sub 0.718
Excretion
CL 2.843
T12 0.105
Toxicity
hERG 0.032
Ames 0.61
ROA 0.984
SkinSen 0.169
Carcinogencity 0.281
EI 0.105
Respiratory 0.738
NR-Aromatase 0.188
Antiviral Prediction
Antiviral Yes
Prediction 0.877345
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