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

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Chemoinformaics analysis of Desacetoxyvinblastine


Physiochemical Properties
Molecular Weight 752.953 nRot 6
Heavy Atom Molecular Weight 696.505 nRig 0
Exact Molecular Weight 752.415 nRing 9
Solubility: LogS -7.222 nHRing 6
Solubility: LogP 9.004 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 3
Base Count 2 No. of Aliphatic Carbocycles Rings 1
Atoms Count 111 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 55 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 2
No. of Carbon atom 44 No. of Saturated Rings 3
No. of Nitrogen atom 4 No. of Arom Atom 15
No. of Oxygen atom 7 No. of Arom Bond 16
nHA 10 APOL 120.834
nHD 3 BPOL 68.8236
Medicinal Chemistry Properties
QED 0.289
Synth 1.593
Natural Product Likeliness 0.37
NR-PPAR-gamma 0.026
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.001
CACO-2 -4.764
Distribution
MDCK 0.00000698
BBB 0.108
PPB 0.981466
VDSS 3.878
Metabolism
FU 0.0170982
CYP1A2-inh 0.14
CYP1A2-sub 0.181
CYP2c19-inh 0.328
CYP2c19-sub 0.087
CYP2c9-inh 0.108
CYP2c9-sub 0.969
CYP2d6-inh 0.109
CYP2d6-sub 0.024
CYP3a4-inh 0.177
CYP3a4-sub 0.054
Excretion
CL 4.779
T12 0.045
Toxicity
hERG 0.194
Ames 0.007
ROA 0.027
SkinSen 0.951
Carcinogencity 0.032
EI 0.94
Respiratory 0.359
NR-Aromatase 0.021
Antiviral Prediction
Antiviral Yes
Prediction 0.914658
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