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

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Chemoinformaics analysis of Pheophytin A


Physiochemical Properties
Molecular Weight 871.22 nRot 20
Heavy Atom Molecular Weight 796.628 nRig 37
Exact Molecular Weight 870.566 nRing 6
Solubility: LogS -7.562 nHRing 5
Solubility: LogP 11.539 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 138 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 64 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 8 No. Saturated Carbocycles 0
No. of Hydrogen atom 74 No. of Saturated Hetero Cycles 1
No. of Carbon atom 55 No. of Saturated Rings 1
No. of Nitrogen atom 4 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 9 APOL 149.603
nHD 2 BPOL 83.4353
Medicinal Chemistry Properties
QED 0.063
Synth 7.656
Natural Product Likeliness 0.885
NR-PPAR-gamma 0.209
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.995
HIA 0.02
CACO-2 -5.863
Distribution
MDCK 0.00000952
BBB 0.027
PPB 1.02033
VDSS 2.401
Metabolism
FU 0.0089646
CYP1A2-inh 0.661
CYP1A2-sub 0.354
CYP2c19-inh 0.743
CYP2c19-sub 0.883
CYP2c9-inh 0.971
CYP2c9-sub 0.267
CYP2d6-inh 0.972
CYP2d6-sub 0.013
CYP3a4-inh 0.972
CYP3a4-sub 0.918
Excretion
CL 3.049
T12 0.018
Toxicity
hERG 0.699
Ames 0.339
ROA 0.911
SkinSen 0.958
Carcinogencity 0.102
EI 0.007
Respiratory 0.987
NR-Aromatase 0.971
Antiviral Prediction
Antiviral Yes
Prediction 0.776386
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