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

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Chemoinformaics analysis of Clausine E


Physiochemical Properties
Molecular Weight 241.246 nRot 1
Heavy Atom Molecular Weight 230.158 nRig 16
Exact Molecular Weight 241.074 nRing 3
Solubility: LogS -4.163 nHRing 1
Solubility: LogP 3.491 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 3 No. of Arom Bond 15
nHA 3 APOL 34.2207
nHD 2 BPOL 14.2093
Medicinal Chemistry Properties
QED 0.644
Synth 2.031
Natural Product Likeliness 0.581
NR-PPAR-gamma 0.132
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.009
CACO-2 -5.035
Distribution
MDCK 0.0000145
BBB 0.523
PPB 0.94585
VDSS 0.589
Metabolism
FU 0.0428435
CYP1A2-inh 0.991
CYP1A2-sub 0.909
CYP2c19-inh 0.727
CYP2c19-sub 0.088
CYP2c9-inh 0.705
CYP2c9-sub 0.871
CYP2d6-inh 0.824
CYP2d6-sub 0.618
CYP3a4-inh 0.543
CYP3a4-sub 0.161
Excretion
CL 7.197
T12 0.81
Toxicity
hERG 0.016
Ames 0.06
ROA 0.029
SkinSen 0.69
Carcinogencity 0.074
EI 0.949
Respiratory 0.934
NR-Aromatase 0.375
Antiviral Prediction
Antiviral Yes
Prediction 0.670628
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