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

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Chemoinformaics analysis of Cliviamartine


Physiochemical Properties
Molecular Weight 522.554 nRot 4
Heavy Atom Molecular Weight 492.314 nRig 33
Exact Molecular Weight 522.2 nRing 6
Solubility: LogS -3.985 nHRing 4
Solubility: LogP 3.488 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 68 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 38 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 10 APOL 75.3798
nHD 0 BPOL 44.2302
Medicinal Chemistry Properties
QED 0.438
Synth 4.385
Natural Product Likeliness 0.969
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.668
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.913
Distribution
MDCK 0.0000409
BBB 0.612
PPB 0.873814
VDSS 2.53
Metabolism
FU 0.0580977
CYP1A2-inh 0.25
CYP1A2-sub 0.684
CYP2c19-inh 0.529
CYP2c19-sub 0.737
CYP2c9-inh 0.323
CYP2c9-sub 0.464
CYP2d6-inh 0.981
CYP2d6-sub 0.645
CYP3a4-inh 0.943
CYP3a4-sub 0.486
Excretion
CL 12.35
T12 0.195
Toxicity
hERG 0.931
Ames 0.008
ROA 0.103
SkinSen 0.034
Carcinogencity 0.203
EI 0.01
Respiratory 0.475
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.916697
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