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

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Chemoinformaics analysis of Corypalline


Physiochemical Properties
Molecular Weight 193.246 nRot 1
Heavy Atom Molecular Weight 178.126 nRig 11
Exact Molecular Weight 193.11 nRing 2
Solubility: LogS -0.414 nHRing 1
Solubility: LogP 1.167 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 31.0759
nHD 1 BPOL 18.4941
Medicinal Chemistry Properties
QED 0.731
Synth 2.109
Natural Product Likeliness 0.519
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.135
HIA 0.008
CACO-2 -4.487
Distribution
MDCK 0.000016
BBB 0.997
PPB 0.292221
VDSS 2.014
Metabolism
FU 0.62829
CYP1A2-inh 0.235
CYP1A2-sub 0.922
CYP2c19-inh 0.03
CYP2c19-sub 0.915
CYP2c9-inh 0.002
CYP2c9-sub 0.48
CYP2d6-inh 0.749
CYP2d6-sub 0.926
CYP3a4-inh 0.003
CYP3a4-sub 0.481
Excretion
CL 15.966
T12 0.822
Toxicity
hERG 0.049
Ames 0.055
ROA 0.561
SkinSen 0.887
Carcinogencity 0.148
EI 0.073
Respiratory 0.956
NR-Aromatase 0.017
Antiviral Prediction
Antiviral No
Prediction 0.723541
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