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

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Chemoinformaics analysis of Chlorophyllin A


Physiochemical Properties
Molecular Weight 618.973 nRot 7
Heavy Atom Molecular Weight 584.701 nRig 33
Exact Molecular Weight 618.233 nRing 5
Solubility: LogS -2.52 nHRing 5
Solubility: LogP 1 No. of Aliphatic Rings 4
Acid Count 5 No. of Aromatic Rings 1
Base Count 3 No. of Aliphatic Carbocycles Rings 0
Atoms Count 79 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 48 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 8 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 5
No. of Oxygen atom 6 No. of Arom Bond 5
nHA 9 APOL 99.263
nHD 0 BPOL 40.8674
Medicinal Chemistry Properties
QED 0.203
Synth 7.105
Natural Product Likeliness 0.284
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.008
Pgp-sub 0.005
HIA 0.062
CACO-2 -5.767
Distribution
MDCK 0.00000706
BBB 0.015
PPB 0.995739
VDSS 0.494
Metabolism
FU 0.0158989
CYP1A2-inh 0.776
CYP1A2-sub 0.068
CYP2c19-inh 0.036
CYP2c19-sub 0.054
CYP2c9-inh 0.793
CYP2c9-sub 0.617
CYP2d6-inh 0.01
CYP2d6-sub 0.047
CYP3a4-inh 0.2
CYP3a4-sub 0.33
Excretion
CL 2.04
T12 0.899
Toxicity
hERG 0.281
Ames 0.57
ROA 0.999
SkinSen 0.959
Carcinogencity 0.95
EI 0.015
Respiratory 0.982
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.740804
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