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

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Chemoinformaics analysis of CALOMELANOL G


Physiochemical Properties
Molecular Weight 432.428 nRot 3
Heavy Atom Molecular Weight 412.268 nRig 30
Exact Molecular Weight 432.121 nRing 5
Solubility: LogS -4.546 nHRing 2
Solubility: LogP 4.398 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 3
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 7 No. of Arom Bond 18
nHA 7 APOL 60.6999
nHD 2 BPOL 27.0081
Medicinal Chemistry Properties
QED 0.471
Synth 3.448
Natural Product Likeliness 1.296
NR-PPAR-gamma 0.952
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.229
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.82
Distribution
MDCK 0.0000162
BBB 0.012
PPB 0.995945
VDSS 0.322
Metabolism
FU 0.0101925
CYP1A2-inh 0.068
CYP1A2-sub 0.624
CYP2c19-inh 0.961
CYP2c19-sub 0.457
CYP2c9-inh 0.955
CYP2c9-sub 0.977
CYP2d6-inh 0.422
CYP2d6-sub 0.861
CYP3a4-inh 0.735
CYP3a4-sub 0.725
Excretion
CL 7.158
T12 0.228
Toxicity
hERG 0.045
Ames 0.645
ROA 0.962
SkinSen 0.258
Carcinogencity 0.356
EI 0.102
Respiratory 0.545
NR-Aromatase 0.487
Antiviral Prediction
Antiviral Yes
Prediction 0.876476
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A database of all the medicinal plants having PAN India presence.
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