Chemoinformaics analysis of Beta-Allocryptopine


Molecular Weight 369.417 nRot 2
Heavy Atom Molecular Weight 346.233 nRig 25
Exact Molecular Weight 369.158 nRing 4
Solubility: LogS -4.098 nHRing 2
Solubility: LogP 2.911 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 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 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 6 APOL 55.5162
nHD 0 BPOL 32.5958
QED 0.811
Synth 3.017
Natural Product Likeliness 0.763
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.027
Pgp-sub 0.169
HIA 0.002
CACO-2 -4.923
MDCK 0.0000255
BBB 0.994
PPB 0.846673
VDSS 1.977
FU 0.0869783
CYP1A2-inh 0.821
CYP1A2-sub 0.939
CYP2c19-inh 0.632
CYP2c19-sub 0.934
CYP2c9-inh 0.036
CYP2c9-sub 0.816
CYP2d6-inh 0.96
CYP2d6-sub 0.919
CYP3a4-inh 0.939
CYP3a4-sub 0.913
CL 14.498
T12 0.4
hERG 0.648
Ames 0.083
ROA 0.542
SkinSen 0.183
Carcinogencity 0.669
EI 0.008
Respiratory 0.942
NR-Aromatase 0.231
Antiviral No
Prediction 0.663655