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

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Chemoinformaics analysis of Acetyltropine


Physiochemical Properties
Molecular Weight 183.251 nRot 1
Heavy Atom Molecular Weight 166.115 nRig 10
Exact Molecular Weight 183.126 nRing 2
Solubility: LogS -1.054 nHRing 2
Solubility: LogP 0.798 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 2
No. of Carbon atom 10 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 30.7395
nHD 0 BPOL 21.3685
Medicinal Chemistry Properties
QED 0.572
Synth 3.77
Natural Product Likeliness 1.345
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.289
HIA 0.008
CACO-2 -4.613
Distribution
MDCK 0.000236849
BBB 0.349
PPB 0.16563
VDSS 1.758
Metabolism
FU 0.830902
CYP1A2-inh 0.022
CYP1A2-sub 0.072
CYP2c19-inh 0.023
CYP2c19-sub 0.746
CYP2c9-inh 0.002
CYP2c9-sub 0.097
CYP2d6-inh 0.812
CYP2d6-sub 0.767
CYP3a4-inh 0.006
CYP3a4-sub 0.557
Excretion
CL 7.217
T12 0.493
Toxicity
hERG 0.122
Ames 0.032
ROA 0.054
SkinSen 0.796
Carcinogencity 0.421
EI 0.037
Respiratory 0.948
NR-Aromatase 0.001
Antiviral Prediction
Antiviral No
Prediction 0.907063
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