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

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Chemoinformaics analysis of Demethylcoclaurine


Physiochemical Properties
Molecular Weight 271.316 nRot 2
Heavy Atom Molecular Weight 254.18 nRig 17
Exact Molecular Weight 271.121 nRing 3
Solubility: LogS -2.81 nHRing 1
Solubility: LogP 1.173 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 4 APOL 41.5615
nHD 4 BPOL 17.6245
Medicinal Chemistry Properties
QED 0.632
Synth 2.818
Natural Product Likeliness 1.38
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.027
Pgp-sub 0.014
HIA 0.296
CACO-2 -5.221
Distribution
MDCK 0.0000081
BBB 0.036
PPB 0.513555
VDSS 1.665
Metabolism
FU 0.473436
CYP1A2-inh 0.155
CYP1A2-sub 0.869
CYP2c19-inh 0.139
CYP2c19-sub 0.065
CYP2c9-inh 0.028
CYP2c9-sub 0.549
CYP2d6-inh 0.571
CYP2d6-sub 0.906
CYP3a4-inh 0.016
CYP3a4-sub 0.359
Excretion
CL 18.253
T12 0.888
Toxicity
hERG 0.523
Ames 0.686
ROA 0.693
SkinSen 0.95
Carcinogencity 0.076
EI 0.012
Respiratory 0.245
NR-Aromatase 0.414
Antiviral Prediction
Antiviral No
Prediction 0.63079
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