Chemoinformaics analysis of 3-Demethyldemecolcine


Molecular Weight 357.406 nRot 4
Heavy Atom Molecular Weight 334.222 nRig 20
Exact Molecular Weight 357.158 nRing 3
Solubility: LogS -3.345 nHRing 0
Solubility: LogP 2.598 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 5 No. of Arom Bond 13
nHA 6 APOL 53.8462
nHD 2 BPOL 29.7198
QED 0.852
Synth 3.722
Natural Product Likeliness 1.152
NR-PPAR-gamma 0.93
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.04
HIA 0.021
CACO-2 -4.765
MDCK 0.0000184
BBB 0.934
PPB 0.894747
VDSS 1.163
FU 0.0999043
CYP1A2-inh 0.857
CYP1A2-sub 0.977
CYP2c19-inh 0.038
CYP2c19-sub 0.848
CYP2c9-inh 0.037
CYP2c9-sub 0.717
CYP2d6-inh 0.39
CYP2d6-sub 0.782
CYP3a4-inh 0.106
CYP3a4-sub 0.888
CL 8.574
T12 0.696
hERG 0.082
Ames 0.172
ROA 0.551
SkinSen 0.52
Carcinogencity 0.077
EI 0.019
Respiratory 0.595
NR-Aromatase 0.822
Antiviral Yes
Prediction 0.625649