Chemoinformaics analysis of (+)-Acetylcephalotaxine


Molecular Weight 357.406 nRot 2
Heavy Atom Molecular Weight 334.222 nRig 25
Exact Molecular Weight 357.158 nRing 5
Solubility: LogS -3.943 nHRing 3
Solubility: LogP 2.51 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
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 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 6 APOL 53.8462
nHD 0 BPOL 32.5958
QED 0.758
Synth 4.36
Natural Product Likeliness 2.261
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.968
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.835
MDCK 0.0000372
BBB 0.986
PPB 0.453079
VDSS 1.865
FU 0.459055
CYP1A2-inh 0.37
CYP1A2-sub 0.567
CYP2c19-inh 0.344
CYP2c19-sub 0.916
CYP2c9-inh 0.142
CYP2c9-sub 0.401
CYP2d6-inh 0.958
CYP2d6-sub 0.642
CYP3a4-inh 0.934
CYP3a4-sub 0.915
CL 12.474
T12 0.158
hERG 0.399
Ames 0.563
ROA 0.777
SkinSen 0.07
Carcinogencity 0.9
EI 0.01
Respiratory 0.91
NR-Aromatase 0.007
Antiviral No
Prediction 0.641703