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

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Chemoinformaics analysis of Diphyllin


Physiochemical Properties
Molecular Weight 380.352 nRot 3
Heavy Atom Molecular Weight 364.224 nRig 26
Exact Molecular Weight 380.09 nRing 5
Solubility: LogS -4.823 nHRing 2
Solubility: LogP 3.689 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 28 No. of Aromatic Carbocycles 3
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 51.3527
nHD 1 BPOL 25.5993
Medicinal Chemistry Properties
QED 0.695
Synth 2.598
Natural Product Likeliness 0.954
NR-PPAR-gamma 0.339
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.096
Pgp-sub 0.001
HIA 0.003
CACO-2 -5.079
Distribution
MDCK 0.0000504
BBB 0.048
PPB 0.918047
VDSS 0.736
Metabolism
FU 0.0267861
CYP1A2-inh 0.755
CYP1A2-sub 0.818
CYP2c19-inh 0.951
CYP2c19-sub 0.168
CYP2c9-inh 0.741
CYP2c9-sub 0.9
CYP2d6-inh 0.613
CYP2d6-sub 0.914
CYP3a4-inh 0.761
CYP3a4-sub 0.16
Excretion
CL 14.724
T12 0.257
Toxicity
hERG 0.063
Ames 0.786
ROA 0.04
SkinSen 0.193
Carcinogencity 0.913
EI 0.129
Respiratory 0.67
NR-Aromatase 0.518
Antiviral Prediction
Antiviral No
Prediction 0.662395
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