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

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Chemoinformaics analysis of Forsythoside B


Physiochemical Properties
Molecular Weight 756.707 nRot 13
Heavy Atom Molecular Weight 712.355 nRig 31
Exact Molecular Weight 756.248 nRing 5
Solubility: LogS -1.59 nHRing 3
Solubility: LogP -0.786 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 97 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 53 No. of Aromatic Carbocycles 2
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 3
No. of Carbon atom 34 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 19 No. of Arom Bond 12
nHA 19 APOL 101.357
nHD 11 BPOL 57.1611
Medicinal Chemistry Properties
QED 0.057
Synth 5.375
Natural Product Likeliness 1.994
NR-PPAR-gamma 0.963
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.972
HIA 0.999
CACO-2 -6.547
Distribution
MDCK 0.0000591
BBB 0.223
PPB 0.908424
VDSS 0.224
Metabolism
FU 0.205314
CYP1A2-inh 0.002
CYP1A2-sub 0.018
CYP2c19-inh 0.013
CYP2c19-sub 0.05
CYP2c9-inh 0.002
CYP2c9-sub 0.129
CYP2d6-inh 0.002
CYP2d6-sub 0.148
CYP3a4-inh 0.021
CYP3a4-sub 0.015
Excretion
CL 0.305
T12 0.673
Toxicity
hERG 0.022
Ames 0.214
ROA 0.07
SkinSen 0.484
Carcinogencity 0.069
EI 0.004
Respiratory 0.008
NR-Aromatase 0.92
Antiviral Prediction
Antiviral Yes
Prediction 0.645427
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