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Chemoinformaics analysis of Chimanine D


Physiochemical Properties
Molecular Weight 185.226 nRot 1
Heavy Atom Molecular Weight 174.138 nRig 14
Exact Molecular Weight 185.084 nRing 3
Solubility: LogS -3.43 nHRing 2
Solubility: LogP 2.727 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 10
No. of Oxygen atom 1 No. of Arom Bond 11
nHA 2 APOL 29.2767
nHD 0 BPOL 13.9113
Medicinal Chemistry Properties
QED 0.638
Synth 2.913
Natural Product Likeliness 0.235
NR-PPAR-gamma 0.047
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.535
Distribution
MDCK 0.0000202
BBB 0.929
PPB 0.885987
VDSS 1.362
Metabolism
FU 0.0947518
CYP1A2-inh 0.862
CYP1A2-sub 0.829
CYP2c19-inh 0.333
CYP2c19-sub 0.467
CYP2c9-inh 0.243
CYP2c9-sub 0.559
CYP2d6-inh 0.027
CYP2d6-sub 0.652
CYP3a4-inh 0.059
CYP3a4-sub 0.342
Excretion
CL 2.088
T12 0.195
Toxicity
hERG 0.029
Ames 0.856
ROA 0.217
SkinSen 0.119
Carcinogencity 0.755
EI 0.855
Respiratory 0.713
NR-Aromatase 0.097
Antiviral Prediction
Antiviral No
Prediction 0.629258
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