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

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Chemoinformaics analysis of CALOMELANOL H


Physiochemical Properties
Molecular Weight 402.402 nRot 2
Heavy Atom Molecular Weight 384.258 nRig 30
Exact Molecular Weight 402.11 nRing 5
Solubility: LogS -4.386 nHRing 2
Solubility: LogP 4.39 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 3
nHetero 6 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 6 No. of Arom Bond 18
nHA 6 APOL 56.8943
nHD 2 BPOL 23.2657
Medicinal Chemistry Properties
QED 0.492
Synth 3.42
Natural Product Likeliness 1.383
NR-PPAR-gamma 0.962
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.067
Pgp-sub 0.001
HIA 0.01
CACO-2 -4.835
Distribution
MDCK 0.0000147
BBB 0.03
PPB 0.992943
VDSS 0.337
Metabolism
FU 0.00979135
CYP1A2-inh 0.088
CYP1A2-sub 0.108
CYP2c19-inh 0.958
CYP2c19-sub 0.366
CYP2c9-inh 0.954
CYP2c9-sub 0.977
CYP2d6-inh 0.553
CYP2d6-sub 0.55
CYP3a4-inh 0.646
CYP3a4-sub 0.599
Excretion
CL 6.368
T12 0.302
Toxicity
hERG 0.032
Ames 0.49
ROA 0.978
SkinSen 0.274
Carcinogencity 0.367
EI 0.202
Respiratory 0.361
NR-Aromatase 0.287
Antiviral Prediction
Antiviral Yes
Prediction 0.868841
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A database of all the medicinal plants having PAN India presence.
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