Chemoinformaics analysis of Dihydroisoconessimine


Molecular Weight 344.587 nRot 1
Heavy Atom Molecular Weight 304.267 nRig 24
Exact Molecular Weight 344.319 nRing 5
Solubility: LogS -4.093 nHRing 1
Solubility: LogP 4.128 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 4
Atoms Count 65 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 5
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 67.2817
nHD 1 BPOL 42.4083
QED 0.751
Synth 4.938
Natural Product Likeliness 2.535
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.024
CACO-2 -4.837
MDCK 0.0000052
BBB 0.207
PPB 0.571054
VDSS 1.262
FU 0.368117
CYP1A2-inh 0.044
CYP1A2-sub 0.535
CYP2c19-inh 0.032
CYP2c19-sub 0.982
CYP2c9-inh 0.064
CYP2c9-sub 0.05
CYP2d6-inh 0.818
CYP2d6-sub 0.932
CYP3a4-inh 0.104
CYP3a4-sub 0.763
CL 19.399
T12 0.046
hERG 0.148
Ames 0.015
ROA 0.201
SkinSen 0.685
Carcinogencity 0.027
EI 0.006
Respiratory 0.969
NR-Aromatase 0.001
Antiviral No
Prediction 0.685409