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

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Chemoinformaics analysis of Ochropposinine


Physiochemical Properties
Molecular Weight 358.482 nRot 5
Heavy Atom Molecular Weight 328.242 nRig 20
Exact Molecular Weight 358.226 nRing 4
Solubility: LogS -3.438 nHRing 3
Solubility: LogP 3.435 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 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 3 No. of Arom Bond 10
nHA 4 APOL 59.6798
nHD 2 BPOL 35.8482
Medicinal Chemistry Properties
QED 0.859
Synth 3.614
Natural Product Likeliness 1.083
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.879
Pgp-sub 0.999
HIA 0.005
CACO-2 -5.075
Distribution
MDCK 0.0000122
BBB 0.711
PPB 0.711764
VDSS 1.791
Metabolism
FU 0.151636
CYP1A2-inh 0.528
CYP1A2-sub 0.971
CYP2c19-inh 0.081
CYP2c19-sub 0.901
CYP2c9-inh 0.022
CYP2c9-sub 0.451
CYP2d6-inh 0.493
CYP2d6-sub 0.914
CYP3a4-inh 0.102
CYP3a4-sub 0.917
Excretion
CL 7.747
T12 0.776
Toxicity
hERG 0.713
Ames 0.05
ROA 0.861
SkinSen 0.393
Carcinogencity 0.228
EI 0.068
Respiratory 0.971
NR-Aromatase 0.534
Antiviral Prediction
Antiviral Yes
Prediction 0.619446
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