Chemoinformaics analysis of 12-Chloro-19,20-dihydroakuammicine


Molecular Weight 532.674 nRot 4
Heavy Atom Molecular Weight 488.322 nRig 32
Exact Molecular Weight 532.304 nRing 6
Solubility: LogS -4.309 nHRing 2
Solubility: LogP 2.853 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 82 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 85.8549
nHD 2 BPOL 52.8211
QED 0.491
Synth 6.477
Natural Product Likeliness 2.534
NR-PPAR-gamma 0.239
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.903
Pgp-sub 0.054
HIA 0.413
CACO-2 -5.168
MDCK 0.0000217
BBB 0.248
PPB 0.964865
VDSS 1.701
FU 0.0295884
CYP1A2-inh 0.001
CYP1A2-sub 0.961
CYP2c19-inh 0.009
CYP2c19-sub 0.835
CYP2c9-inh 0.038
CYP2c9-sub 0.134
CYP2d6-inh 0.005
CYP2d6-sub 0.398
CYP3a4-inh 0.21
CYP3a4-sub 0.201
CL 13.613
T12 0.081
hERG 0.009
Ames 0.039
ROA 0.938
SkinSen 0.014
Carcinogencity 0.107
EI 0.008
Respiratory 0.978
NR-Aromatase 0.854
Antiviral Yes
Prediction 0.716358