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Chemoinformaics analysis of Dehydroemerine


Physiochemical Properties
Molecular Weight 478.633 nRot 7
Heavy Atom Molecular Weight 440.329 nRig 27
Exact Molecular Weight 478.283 nRing 5
Solubility: LogS -2.651 nHRing 3
Solubility: LogP 3.63 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 35 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 6 APOL 79.1761
nHD 1 BPOL 47.3459
Medicinal Chemistry Properties
QED 0.565
Synth 3.653
Natural Product Likeliness 0.704
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.207
Pgp-sub 0.188
HIA 0.004
CACO-2 -5.253
Distribution
MDCK 0.0000122
BBB 0.884
PPB 0.705542
VDSS 2.084
Metabolism
FU 0.12771
CYP1A2-inh 0.025
CYP1A2-sub 0.872
CYP2c19-inh 0.066
CYP2c19-sub 0.951
CYP2c9-inh 0.003
CYP2c9-sub 0.201
CYP2d6-inh 0.727
CYP2d6-sub 0.946
CYP3a4-inh 0.084
CYP3a4-sub 0.934
Excretion
CL 9.122
T12 0.55
Toxicity
hERG 0.839
Ames 0.042
ROA 0.242
SkinSen 0.033
Carcinogencity 0.041
EI 0.005
Respiratory 0.908
NR-Aromatase 0.277
Antiviral Prediction
Antiviral Yes
Prediction 0.897231
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