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

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Chemoinformaics analysis of syncarpamide


Physiochemical Properties
Molecular Weight 457.526 nRot 10
Heavy Atom Molecular Weight 430.31 nRig 22
Exact Molecular Weight 457.189 nRing 3
Solubility: LogS -5.007 nHRing 0
Solubility: LogP 4.255 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 3
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 18
No. of Oxygen atom 5 No. of Arom Bond 18
nHA 5 APOL 69.8734
nHD 1 BPOL 34.6006
Medicinal Chemistry Properties
QED 0.349
Synth 2.762
Natural Product Likeliness 0.226
NR-PPAR-gamma 0.518
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 1
Pgp-sub 0.008
HIA 0.152
CACO-2 -4.964
Distribution
MDCK 0.0000165
BBB 0.232
PPB 0.9999
VDSS 0.821
Metabolism
FU 0.0100727
CYP1A2-inh 0.219
CYP1A2-sub 0.357
CYP2c19-inh 0.952
CYP2c19-sub 0.656
CYP2c9-inh 0.962
CYP2c9-sub 0.892
CYP2d6-inh 0.135
CYP2d6-sub 0.903
CYP3a4-inh 0.881
CYP3a4-sub 0.626
Excretion
CL 4.609
T12 0.748
Toxicity
hERG 0.905
Ames 0.897
ROA 0.029
SkinSen 0.954
Carcinogencity 0.106
EI 0.013
Respiratory 0.852
NR-Aromatase 0.287
Antiviral Prediction
Antiviral Yes
Prediction 0.842644
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