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

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Chemoinformaics analysis of AC1N75QA


Physiochemical Properties
Molecular Weight 348.83 nRot 2
Heavy Atom Molecular Weight 334.718 nRig 19
Exact Molecular Weight 348.05 nRing 3
Solubility: LogS -5.331 nHRing 1
Solubility: LogP 3.621 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 1 No. of Arom Bond 12
nHA 3 APOL 46.3641
nHD 0 BPOL 21.8459
Medicinal Chemistry Properties
QED 0.785
Synth 2.856
Natural Product Likeliness -1.718
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.013
Pgp-sub 0
HIA 0.004
CACO-2 -4.455
Distribution
MDCK 0.0000195
BBB 0.372
PPB 0.990796
VDSS 0.719
Metabolism
FU 0.0112057
CYP1A2-inh 0.938
CYP1A2-sub 0.816
CYP2c19-inh 0.898
CYP2c19-sub 0.147
CYP2c9-inh 0.933
CYP2c9-sub 0.869
CYP2d6-inh 0.166
CYP2d6-sub 0.455
CYP3a4-inh 0.553
CYP3a4-sub 0.601
Excretion
CL 4.311
T12 0.035
Toxicity
hERG 0.068
Ames 0.063
ROA 0.602
SkinSen 0.101
Carcinogencity 0.791
EI 0.043
Respiratory 0.149
NR-Aromatase 0.964
Antiviral Prediction
Antiviral Yes
Prediction 0.788614
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