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

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Chemoinformaics analysis of Cniforin A


Physiochemical Properties
Molecular Weight 374.389 nRot 4
Heavy Atom Molecular Weight 352.213 nRig 18
Exact Molecular Weight 374.137 nRing 3
Solubility: LogS -3.904 nHRing 2
Solubility: LogP 3.38 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 7 No. of Arom Bond 11
nHA 7 APOL 53.6834
nHD 0 BPOL 31.6186
Medicinal Chemistry Properties
QED 0.599
Synth 3.721
Natural Product Likeliness 1.962
NR-PPAR-gamma 0.197
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.993
Pgp-sub 0
HIA 0.015
CACO-2 -4.727
Distribution
MDCK 0.0000415
BBB 0.11
PPB 0.83992
VDSS 1.334
Metabolism
FU 0.202755
CYP1A2-inh 0.292
CYP1A2-sub 0.178
CYP2c19-inh 0.602
CYP2c19-sub 0.333
CYP2c9-inh 0.599
CYP2c9-sub 0.17
CYP2d6-inh 0.557
CYP2d6-sub 0.372
CYP3a4-inh 0.689
CYP3a4-sub 0.308
Excretion
CL 3.171
T12 0.53
Toxicity
hERG 0.012
Ames 0.219
ROA 0.138
SkinSen 0.171
Carcinogencity 0.818
EI 0.029
Respiratory 0.044
NR-Aromatase 0.886
Antiviral Prediction
Antiviral Yes
Prediction 0.631338
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