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Chemoinformaics analysis of Crosemperine


Physiochemical Properties
Molecular Weight 368.45 nRot 1
Heavy Atom Molecular Weight 338.21 nRig 20
Exact Molecular Weight 368.207 nRing 3
Solubility: LogS -0.578 nHRing 3
Solubility: LogP 0.252 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 57.6458
nHD 2 BPOL 37.5842
Medicinal Chemistry Properties
QED 0.4
Synth 5.695
Natural Product Likeliness 2.058
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.979
HIA 0.951
CACO-2 -5.593
Distribution
MDCK 0.000380996
BBB 0.045
PPB 0.486104
VDSS 0.895
Metabolism
FU 0.692982
CYP1A2-inh 0.009
CYP1A2-sub 0.09
CYP2c19-inh 0.015
CYP2c19-sub 0.61
CYP2c9-inh 0.002
CYP2c9-sub 0.047
CYP2d6-inh 0.003
CYP2d6-sub 0.125
CYP3a4-inh 0.03
CYP3a4-sub 0.847
Excretion
CL 7.496
T12 0.961
Toxicity
hERG 0.009
Ames 0.254
ROA 0.261
SkinSen 0.175
Carcinogencity 0.963
EI 0.051
Respiratory 0.229
NR-Aromatase 0.001
Antiviral Prediction
Antiviral Yes
Prediction 0.713281
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