Chemoinformaics analysis of (-)-Isoelaeocarpiline


Molecular Weight 328.449 nRot 14
Heavy Atom Molecular Weight 296.193 nRig 1
Exact Molecular Weight 328.225 nRing 0
Solubility: LogS -7.245 nHRing 0
Solubility: LogP 10.958 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 55.4074
nHD 4 BPOL 32.9706
QED 0.149
Synth 1.678
Natural Product Likeliness 0.292
NR-PPAR-gamma 0.761
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -5.168
MDCK 0.00000469
BBB 0.006
PPB 0.979251
VDSS 3.039
FU 0.00827662
CYP1A2-inh 0.052
CYP1A2-sub 0.152
CYP2c19-inh 0.122
CYP2c19-sub 0.049
CYP2c9-inh 0.038
CYP2c9-sub 0.972
CYP2d6-inh 0.083
CYP2d6-sub 0.041
CYP3a4-inh 0.189
CYP3a4-sub 0.018
CL 4.753
T12 0.077
hERG 0.459
Ames 0.005
ROA 0.015
SkinSen 0.954
Carcinogencity 0.022
EI 0.912
Respiratory 0.883
NR-Aromatase 0.078
Antiviral Yes
Prediction 0.743692