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

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Chemoinformaics analysis of Clauraila A


Physiochemical Properties
Molecular Weight 255.273 nRot 3
Heavy Atom Molecular Weight 242.169 nRig 16
Exact Molecular Weight 255.09 nRing 3
Solubility: LogS -4.953 nHRing 1
Solubility: LogP 3.203 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 37.2243
nHD 1 BPOL 17.9517
Medicinal Chemistry Properties
QED 0.731
Synth 2.205
Natural Product Likeliness 0.445
NR-PPAR-gamma 0.126
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.029
HIA 0.01
CACO-2 -4.958
Distribution
MDCK 0.0000097
BBB 0.535
PPB 0.906886
VDSS 0.795
Metabolism
FU 0.0603802
CYP1A2-inh 0.988
CYP1A2-sub 0.972
CYP2c19-inh 0.651
CYP2c19-sub 0.415
CYP2c9-inh 0.317
CYP2c9-sub 0.911
CYP2d6-inh 0.649
CYP2d6-sub 0.893
CYP3a4-inh 0.776
CYP3a4-sub 0.271
Excretion
CL 6.095
T12 0.457
Toxicity
hERG 0.038
Ames 0.718
ROA 0.074
SkinSen 0.761
Carcinogencity 0.096
EI 0.973
Respiratory 0.97
NR-Aromatase 0.258
Antiviral Prediction
Antiviral Yes
Prediction 0.684976
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