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

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Chemoinformaics analysis of Nordicentrine


Physiochemical Properties
Molecular Weight 325.364 nRot 2
Heavy Atom Molecular Weight 306.212 nRig 24
Exact Molecular Weight 325.131 nRing 5
Solubility: LogS -2.935 nHRing 2
Solubility: LogP 2.406 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 43 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 48.7071
nHD 1 BPOL 26.5749
Medicinal Chemistry Properties
QED 0.92
Synth 3.18
Natural Product Likeliness 1.711
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.097
Pgp-sub 0.967
HIA 0.002
CACO-2 -5.049
Distribution
MDCK 0.0000219
BBB 0.945
PPB 0.815177
VDSS 2.422
Metabolism
FU 0.0753211
CYP1A2-inh 0.708
CYP1A2-sub 0.889
CYP2c19-inh 0.413
CYP2c19-sub 0.882
CYP2c9-inh 0.012
CYP2c9-sub 0.751
CYP2d6-inh 0.749
CYP2d6-sub 0.934
CYP3a4-inh 0.703
CYP3a4-sub 0.88
Excretion
CL 10.179
T12 0.281
Toxicity
hERG 0.54
Ames 0.411
ROA 0.721
SkinSen 0.283
Carcinogencity 0.336
EI 0.009
Respiratory 0.937
NR-Aromatase 0.456
Antiviral Prediction
Antiviral Yes
Prediction 0.802253
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