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

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Chemoinformaics analysis of Curguligine B


Physiochemical Properties
Molecular Weight 501.312 nRot 7
Heavy Atom Molecular Weight 475.104 nRig 20
Exact Molecular Weight 500.085 nRing 3
Solubility: LogS -2.777 nHRing 2
Solubility: LogP 3.319 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 1
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 11 No. of Arom Bond 6
nHA 11 APOL 62.2486
nHD 6 BPOL 35.7834
Medicinal Chemistry Properties
QED 0.69
Synth 4.558
Natural Product Likeliness 2.104
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.01
CACO-2 -4.682
Distribution
MDCK 0.0000741
BBB 0.571
PPB 0.488167
VDSS 1.042
Metabolism
FU 0.433188
CYP1A2-inh 0.12
CYP1A2-sub 0.334
CYP2c19-inh 0.036
CYP2c19-sub 0.917
CYP2c9-inh 0.024
CYP2c9-sub 0.076
CYP2d6-inh 0.189
CYP2d6-sub 0.862
CYP3a4-inh 0.187
CYP3a4-sub 0.571
Excretion
CL 14.116
T12 0.121
Toxicity
hERG 0.035
Ames 0.02
ROA 0.732
SkinSen 0.043
Carcinogencity 0.047
EI 0.01
Respiratory 0.961
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.594729
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