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

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Chemoinformaics analysis of Norhyoscyamine


Physiochemical Properties
Molecular Weight 275.348 nRot 4
Heavy Atom Molecular Weight 254.18 nRig 16
Exact Molecular Weight 275.152 nRing 3
Solubility: LogS -1.636 nHRing 2
Solubility: LogP 1.514 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 2
No. of Carbon atom 16 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 44.2287
nHD 2 BPOL 24.2413
Medicinal Chemistry Properties
QED 0.819
Synth 4.126
Natural Product Likeliness 1.08
NR-PPAR-gamma 0.109
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.518
HIA 0.231
CACO-2 -4.749
Distribution
MDCK 0.0000391
BBB 0.305
PPB 0.164397
VDSS 2.153
Metabolism
FU 0.825566
CYP1A2-inh 0.047
CYP1A2-sub 0.114
CYP2c19-inh 0.083
CYP2c19-sub 0.315
CYP2c9-inh 0.022
CYP2c9-sub 0.446
CYP2d6-inh 0.027
CYP2d6-sub 0.674
CYP3a4-inh 0.137
CYP3a4-sub 0.418
Excretion
CL 6.636
T12 0.145
Toxicity
hERG 0.657
Ames 0.125
ROA 0.051
SkinSen 0.264
Carcinogencity 0.07
EI 0.011
Respiratory 0.769
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.781166
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