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

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Chemoinformaics analysis of wrightiamine A


Physiochemical Properties
Molecular Weight 314.517 nRot 0
Heavy Atom Molecular Weight 280.245 nRig 24
Exact Molecular Weight 314.272 nRing 5
Solubility: LogS -5.449 nHRing 1
Solubility: LogP 4.049 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 57 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 59.941
nHD 1 BPOL 34.679
Medicinal Chemistry Properties
QED 0.706
Synth 5.349
Natural Product Likeliness 2.684
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.081
Pgp-sub 0
HIA 0.01
CACO-2 -4.856
Distribution
MDCK 0.0000371
BBB 0.92
PPB 0.880834
VDSS 1.034
Metabolism
FU 0.0638421
CYP1A2-inh 0.115
CYP1A2-sub 0.579
CYP2c19-inh 0.115
CYP2c19-sub 0.875
CYP2c9-inh 0.175
CYP2c9-sub 0.058
CYP2d6-inh 0.737
CYP2d6-sub 0.909
CYP3a4-inh 0.441
CYP3a4-sub 0.385
Excretion
CL 19.187
T12 0.052
Toxicity
hERG 0.624
Ames 0.013
ROA 0.167
SkinSen 0.348
Carcinogencity 0.033
EI 0.009
Respiratory 0.94
NR-Aromatase 0.009
Antiviral Prediction
Antiviral No
Prediction 0.64377
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