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

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Chemoinformaics analysis of (+)-Syringaresinol


Physiochemical Properties
Molecular Weight 418.442 nRot 6
Heavy Atom Molecular Weight 392.234 nRig 21
Exact Molecular Weight 418.163 nRing 4
Solubility: LogS -4.725 nHRing 2
Solubility: LogP 1.993 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 22 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 60.4926
nHD 2 BPOL 36.4994
Medicinal Chemistry Properties
QED 0.738
Synth 3.758
Natural Product Likeliness 0.839
NR-PPAR-gamma 0.945
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.238
Pgp-sub 0.147
HIA 0.014
CACO-2 -4.784
Distribution
MDCK 0.0000303
BBB 0.038
PPB 0.82054
VDSS 0.559
Metabolism
FU 0.147378
CYP1A2-inh 0.018
CYP1A2-sub 0.961
CYP2c19-inh 0.023
CYP2c19-sub 0.899
CYP2c9-inh 0.099
CYP2c9-sub 0.665
CYP2d6-inh 0.091
CYP2d6-sub 0.81
CYP3a4-inh 0.289
CYP3a4-sub 0.72
Excretion
CL 6.418
T12 0.576
Toxicity
hERG 0.178
Ames 0.084
ROA 0.16
SkinSen 0.911
Carcinogencity 0.044
EI 0.105
Respiratory 0.383
NR-Aromatase 0.812
Antiviral Prediction
Antiviral Yes
Prediction 0.70701
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