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

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Chemoinformaics analysis of Catharanthine


Physiochemical Properties
Molecular Weight 336.435 nRot 2
Heavy Atom Molecular Weight 312.243 nRig 24
Exact Molecular Weight 336.184 nRing 6
Solubility: LogS -3.436 nHRing 4
Solubility: LogP 3.605 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 3 APOL 54.877
nHD 1 BPOL 28.961
Medicinal Chemistry Properties
QED 0.677
Synth 5.011
Natural Product Likeliness 1.474
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.98
Pgp-sub 0.908
HIA 0.008
CACO-2 -4.977
Distribution
MDCK 0.0000222
BBB 0.995
PPB 0.907639
VDSS 1.798
Metabolism
FU 0.0657129
CYP1A2-inh 0.409
CYP1A2-sub 0.879
CYP2c19-inh 0.755
CYP2c19-sub 0.906
CYP2c9-inh 0.24
CYP2c9-sub 0.538
CYP2d6-inh 0.965
CYP2d6-sub 0.911
CYP3a4-inh 0.932
CYP3a4-sub 0.833
Excretion
CL 9.352
T12 0.112
Toxicity
hERG 0.053
Ames 0.318
ROA 0.973
SkinSen 0.04
Carcinogencity 0.953
EI 0.013
Respiratory 0.971
NR-Aromatase 0.054
Antiviral Prediction
Antiviral Yes
Prediction 0.64284
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