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

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Chemoinformaics analysis of Norscopolamine


Physiochemical Properties
Molecular Weight 289.331 nRot 4
Heavy Atom Molecular Weight 270.179 nRig 18
Exact Molecular Weight 289.131 nRing 4
Solubility: LogS -1.958 nHRing 3
Solubility: LogP 1.137 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 3
No. of Carbon atom 16 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 43.6971
nHD 2 BPOL 23.9709
Medicinal Chemistry Properties
QED 0.626
Synth 4.843
Natural Product Likeliness 1.346
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.062
HIA 0.288
CACO-2 -5.06
Distribution
MDCK 0.0000366
BBB 0.198
PPB 0.141266
VDSS 2.089
Metabolism
FU 0.841979
CYP1A2-inh 0.031
CYP1A2-sub 0.077
CYP2c19-inh 0.046
CYP2c19-sub 0.549
CYP2c9-inh 0.02
CYP2c9-sub 0.122
CYP2d6-inh 0.009
CYP2d6-sub 0.422
CYP3a4-inh 0.178
CYP3a4-sub 0.413
Excretion
CL 8.469
T12 0.088
Toxicity
hERG 0.282
Ames 0.068
ROA 0.668
SkinSen 0.052
Carcinogencity 0.066
EI 0.007
Respiratory 0.691
NR-Aromatase 0.009
Antiviral Prediction
Antiviral Yes
Prediction 0.719008
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