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

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Chemoinformaics analysis of Vitedoamine A


Physiochemical Properties
Molecular Weight 351.358 nRot 3
Heavy Atom Molecular Weight 334.222 nRig 21
Exact Molecular Weight 351.111 nRing 4
Solubility: LogS -4.475 nHRing 1
Solubility: LogP 3.477 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 3
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 49.8455
nHD 3 BPOL 21.9645
Medicinal Chemistry Properties
QED 0.445
Synth 2.686
Natural Product Likeliness 0.676
NR-PPAR-gamma 0.94
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.014
Pgp-sub 0.194
HIA 0.147
CACO-2 -5.223
Distribution
MDCK 0.00000739
BBB 0.006
PPB 0.934529
VDSS 0.627
Metabolism
FU 0.0881677
CYP1A2-inh 0.941
CYP1A2-sub 0.924
CYP2c19-inh 0.294
CYP2c19-sub 0.059
CYP2c9-inh 0.499
CYP2c9-sub 0.875
CYP2d6-inh 0.526
CYP2d6-sub 0.895
CYP3a4-inh 0.38
CYP3a4-sub 0.165
Excretion
CL 10.279
T12 0.81
Toxicity
hERG 0.055
Ames 0.545
ROA 0.249
SkinSen 0.915
Carcinogencity 0.103
EI 0.591
Respiratory 0.797
NR-Aromatase 0.906
Antiviral Prediction
Antiviral Yes
Prediction 0.907608
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