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Chemoinformaics analysis of Holarrhenine


Physiochemical Properties
Molecular Weight 372.597 nRot 1
Heavy Atom Molecular Weight 332.277 nRig 24
Exact Molecular Weight 372.314 nRing 5
Solubility: LogS -3.202 nHRing 1
Solubility: LogP 3.559 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 4
Atoms Count 67 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 3 APOL 69.7537
nHD 1 BPOL 43.5483
Medicinal Chemistry Properties
QED 0.71
Synth 5.28
Natural Product Likeliness 2.552
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.003
HIA 0.021
CACO-2 -4.914
Distribution
MDCK 0.00000509
BBB 0.604
PPB 0.521695
VDSS 1.543
Metabolism
FU 0.582718
CYP1A2-inh 0.016
CYP1A2-sub 0.119
CYP2c19-inh 0.009
CYP2c19-sub 0.991
CYP2c9-inh 0.006
CYP2c9-sub 0.058
CYP2d6-inh 0.738
CYP2d6-sub 0.928
CYP3a4-inh 0.013
CYP3a4-sub 0.897
Excretion
CL 19.689
T12 0.034
Toxicity
hERG 0.106
Ames 0.009
ROA 0.132
SkinSen 0.017
Carcinogencity 0.266
EI 0.005
Respiratory 0.984
NR-Aromatase 0.002
Antiviral Prediction
Antiviral No
Prediction 0.69197
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