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

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Chemoinformaics analysis of Conophylline


Physiochemical Properties
Molecular Weight 794.902 nRot 6
Heavy Atom Molecular Weight 744.502 nRig 53
Exact Molecular Weight 794.353 nRing 12
Solubility: LogS -3.252 nHRing 8
Solubility: LogP 3.045 No. of Aliphatic Rings 10
Acid Count 0 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 2
Atoms Count 108 No. of Aliphatic Hetero Cycles 8
No. of Heavy Atom 58 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 5
No. of Carbon atom 44 No. of Saturated Rings 5
No. of Nitrogen atom 4 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 14 APOL 119.24
nHD 4 BPOL 66.8724
Medicinal Chemistry Properties
QED 0.319
Synth 7.261
Natural Product Likeliness 1.729
NR-PPAR-gamma 0.053
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.918
Pgp-sub 0.73
HIA 0.191
CACO-2 -5.421
Distribution
MDCK 0.0000375
BBB 0.092
PPB 0.783706
VDSS 1.405
Metabolism
FU 0.183386
CYP1A2-inh 0.002
CYP1A2-sub 0.956
CYP2c19-inh 0.012
CYP2c19-sub 0.943
CYP2c9-inh 0.039
CYP2c9-sub 0.265
CYP2d6-inh 0.015
CYP2d6-sub 0.56
CYP3a4-inh 0.59
CYP3a4-sub 0.942
Excretion
CL 5.96
T12 0.024
Toxicity
hERG 0.076
Ames 0.044
ROA 0.995
SkinSen 0.01
Carcinogencity 0.414
EI 0.016
Respiratory 0.878
NR-Aromatase 0.638
Antiviral Prediction
Antiviral Yes
Prediction 0.804007
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