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

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Chemoinformaics analysis of Cachineside I


Physiochemical Properties
Molecular Weight 360.359 nRot 4
Heavy Atom Molecular Weight 336.167 nRig 17
Exact Molecular Weight 360.142 nRing 3
Solubility: LogS -1.093 nHRing 2
Solubility: LogP -0.251 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 49.941
nHD 5 BPOL 30.153
Medicinal Chemistry Properties
QED 0.355
Synth 4.91
Natural Product Likeliness 3.143
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.714
HIA 0.885
CACO-2 -5.859
Distribution
MDCK 0.000101749
BBB 0.248
PPB 0.256185
VDSS 0.367
Metabolism
FU 0.625629
CYP1A2-inh 0.014
CYP1A2-sub 0.077
CYP2c19-inh 0.017
CYP2c19-sub 0.451
CYP2c9-inh 0.001
CYP2c9-sub 0.044
CYP2d6-inh 0.002
CYP2d6-sub 0.098
CYP3a4-inh 0.006
CYP3a4-sub 0.062
Excretion
CL 1.439
T12 0.866
Toxicity
hERG 0.038
Ames 0.168
ROA 0.089
SkinSen 0.322
Carcinogencity 0.951
EI 0.183
Respiratory 0.973
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.798779
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