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

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Chemoinformaics analysis of Vinleurosine


Physiochemical Properties
Molecular Weight 808.973 nRot 7
Heavy Atom Molecular Weight 752.525 nRig 50
Exact Molecular Weight 808.405 nRing 10
Solubility: LogS -4.363 nHRing 7
Solubility: LogP 4.117 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 3
Base Count 2 No. of Aliphatic Carbocycles Rings 1
Atoms Count 115 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 59 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 3
No. of Carbon atom 46 No. of Saturated Rings 4
No. of Nitrogen atom 4 No. of Arom Atom 15
No. of Oxygen atom 9 No. of Arom Bond 16
nHA 12 APOL 125.778
nHD 2 BPOL 73.1636
Medicinal Chemistry Properties
QED 0.154
Synth 7.301
Natural Product Likeliness 1.661
NR-PPAR-gamma 0.353
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.998
Pgp-sub 0.733
HIA 0.867
CACO-2 -5.341
Distribution
MDCK 0.0000295
BBB 0.456
PPB 0.878875
VDSS 3.335
Metabolism
FU 0.112697
CYP1A2-inh 0.002
CYP1A2-sub 0.98
CYP2c19-inh 0.036
CYP2c19-sub 0.961
CYP2c9-inh 0.058
CYP2c9-sub 0.227
CYP2d6-inh 0.906
CYP2d6-sub 0.897
CYP3a4-inh 0.94
CYP3a4-sub 0.94
Excretion
CL 2.983
T12 0.001
Toxicity
hERG 0.946
Ames 0.063
ROA 0.998
SkinSen 0.005
Carcinogencity 0.887
EI 0.005
Respiratory 0.97
NR-Aromatase 0.399
Antiviral Prediction
Antiviral Yes
Prediction 0.884801
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