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

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Chemoinformaics analysis of Corytuberine


Physiochemical Properties
Molecular Weight 327.38 nRot 2
Heavy Atom Molecular Weight 306.212 nRig 20
Exact Molecular Weight 327.147 nRing 4
Solubility: LogS -1.863 nHRing 1
Solubility: LogP 2.354 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 50.0407
nHD 2 BPOL 26.2493
Medicinal Chemistry Properties
QED 0.888
Synth 3.137
Natural Product Likeliness 1.452
NR-PPAR-gamma 0.116
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.024
Pgp-sub 0.275
HIA 0.018
CACO-2 -4.822
Distribution
MDCK 0.0000118
BBB 0.947
PPB 0.95193
VDSS 1.337
Metabolism
FU 0.0662834
CYP1A2-inh 0.262
CYP1A2-sub 0.961
CYP2c19-inh 0.037
CYP2c19-sub 0.846
CYP2c9-inh 0.012
CYP2c9-sub 0.637
CYP2d6-inh 0.133
CYP2d6-sub 0.916
CYP3a4-inh 0.078
CYP3a4-sub 0.905
Excretion
CL 10.435
T12 0.596
Toxicity
hERG 0.443
Ames 0.47
ROA 0.41
SkinSen 0.727
Carcinogencity 0.057
EI 0.011
Respiratory 0.815
NR-Aromatase 0.129
Antiviral Prediction
Antiviral Yes
Prediction 0.799524
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