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

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Chemoinformaics analysis of Acetylhirtine


Physiochemical Properties
Molecular Weight 163.198 nRot 3
Heavy Atom Molecular Weight 154.126 nRig 2
Exact Molecular Weight 163.03 nRing 0
Solubility: LogS -0.688 nHRing 0
Solubility: LogP -0.402 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 20.7571
nHD 3 BPOL 13.7949
Medicinal Chemistry Properties
QED 0.492
Synth 2.549
Natural Product Likeliness 0.222
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.025
CACO-2 -6.19
Distribution
MDCK 0.000209569
BBB 0.223
PPB 0.104944
VDSS 0.272
Metabolism
FU 0.844075
CYP1A2-inh 0.004
CYP1A2-sub 0.063
CYP2c19-inh 0.026
CYP2c19-sub 0.051
CYP2c9-inh 0.009
CYP2c9-sub 0.648
CYP2d6-inh 0.008
CYP2d6-sub 0.142
CYP3a4-inh 0.008
CYP3a4-sub 0.015
Excretion
CL 2.341
T12 0.775
Toxicity
hERG 0.005
Ames 0.943
ROA 0.019
SkinSen 0.332
Carcinogencity 0.09
EI 0.061
Respiratory 0.774
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.919133
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