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

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Chemoinformaics analysis of 3-Deoxyvasicine


Physiochemical Properties
Molecular Weight 172.231 nRot 0
Heavy Atom Molecular Weight 160.135 nRig 15
Exact Molecular Weight 172.1 nRing 3
Solubility: LogS -1.589 nHRing 2
Solubility: LogP 1.501 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 1
No. of Carbon atom 11 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 2 APOL 28.5715
nHD 0 BPOL 14.8885
Medicinal Chemistry Properties
QED 0.586
Synth 2.443
Natural Product Likeliness -0.093
NR-PPAR-gamma 0.066
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0.018
HIA 0.004
CACO-2 -4.583
Distribution
MDCK 0.0000293
BBB 0.979
PPB 0.827986
VDSS 1.671
Metabolism
FU 0.246369
CYP1A2-inh 0.637
CYP1A2-sub 0.925
CYP2c19-inh 0.154
CYP2c19-sub 0.403
CYP2c9-inh 0.026
CYP2c9-sub 0.25
CYP2d6-inh 0.628
CYP2d6-sub 0.91
CYP3a4-inh 0.029
CYP3a4-sub 0.33
Excretion
CL 6.957
T12 0.663
Toxicity
hERG 0.042
Ames 0.074
ROA 0.57
SkinSen 0.808
Carcinogencity 0.924
EI 0.575
Respiratory 0.943
NR-Aromatase 0.064
Antiviral Prediction
Antiviral No
Prediction 0.690762
OSADHI

A database of all the medicinal plants having PAN India presence.
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