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Chemoinformaics analysis of Abyssinone V


Physiochemical Properties
Molecular Weight 408.494 nRot 5
Heavy Atom Molecular Weight 380.27 nRig 20
Exact Molecular Weight 408.194 nRing 3
Solubility: LogS -3.746 nHRing 1
Solubility: LogP 6.16 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 64.4302
nHD 3 BPOL 30.6938
Medicinal Chemistry Properties
QED 0.567
Synth 3.532
Natural Product Likeliness 1.9
NR-PPAR-gamma 0.963
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.495
Pgp-sub 0.048
HIA 0.007
CACO-2 -4.82
Distribution
MDCK 0.0000137
BBB 0.011
PPB 0.957315
VDSS 1.658
Metabolism
FU 0.0395265
CYP1A2-inh 0.64
CYP1A2-sub 0.32
CYP2c19-inh 0.96
CYP2c19-sub 0.063
CYP2c9-inh 0.915
CYP2c9-sub 0.927
CYP2d6-inh 0.933
CYP2d6-sub 0.422
CYP3a4-inh 0.623
CYP3a4-sub 0.147
Excretion
CL 20.398
T12 0.359
Toxicity
hERG 0.035
Ames 0.043
ROA 0.631
SkinSen 0.94
Carcinogencity 0.101
EI 0.82
Respiratory 0.844
NR-Aromatase 0.393
Antiviral Prediction
Antiviral Yes
Prediction 0.549228
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