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

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Chemoinformaics analysis of Norcinnamolaurine


Physiochemical Properties
Molecular Weight 283.327 nRot 2
Heavy Atom Molecular Weight 266.191 nRig 21
Exact Molecular Weight 283.121 nRing 4
Solubility: LogS -2.373 nHRing 2
Solubility: LogP 1.988 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 21 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 17 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 43.2315
nHD 2 BPOL 21.0965
Medicinal Chemistry Properties
QED 0.889
Synth 2.796
Natural Product Likeliness 1.216
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.035
Pgp-sub 0.796
HIA 0.003
CACO-2 -5.075
Distribution
MDCK 0.0000168
BBB 0.788
PPB 0.786021
VDSS 1.393
Metabolism
FU 0.134008
CYP1A2-inh 0.945
CYP1A2-sub 0.427
CYP2c19-inh 0.868
CYP2c19-sub 0.467
CYP2c9-inh 0.065
CYP2c9-sub 0.432
CYP2d6-inh 0.986
CYP2d6-sub 0.92
CYP3a4-inh 0.803
CYP3a4-sub 0.667
Excretion
CL 17.297
T12 0.484
Toxicity
hERG 0.458
Ames 0.573
ROA 0.513
SkinSen 0.702
Carcinogencity 0.442
EI 0.011
Respiratory 0.851
NR-Aromatase 0.056
Antiviral Prediction
Antiviral Yes
Prediction 0.72469
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