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

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Chemoinformaics analysis of N-norarmepavine


Physiochemical Properties
Molecular Weight 299.37 nRot 4
Heavy Atom Molecular Weight 278.202 nRig 17
Exact Molecular Weight 299.152 nRing 3
Solubility: LogS -1.66 nHRing 1
Solubility: LogP 2.113 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 47.5687
nHD 2 BPOL 25.1093
Medicinal Chemistry Properties
QED 0.911
Synth 2.601
Natural Product Likeliness 1.046
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.013
Pgp-sub 0.248
HIA 0.005
CACO-2 -4.865
Distribution
MDCK 0.0000158
BBB 0.547
PPB 0.513155
VDSS 2.361
Metabolism
FU 0.252017
CYP1A2-inh 0.223
CYP1A2-sub 0.941
CYP2c19-inh 0.356
CYP2c19-sub 0.895
CYP2c9-inh 0.019
CYP2c9-sub 0.648
CYP2d6-inh 0.818
CYP2d6-sub 0.933
CYP3a4-inh 0.04
CYP3a4-sub 0.899
Excretion
CL 9.034
T12 0.81
Toxicity
hERG 0.554
Ames 0.111
ROA 0.828
SkinSen 0.615
Carcinogencity 0.063
EI 0.01
Respiratory 0.921
NR-Aromatase 0.404
Antiviral Prediction
Antiviral Yes
Prediction 0.655232
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