Chemoinformaics analysis of Isoleptospermone


Molecular Weight 220.356 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 12
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -4.594 nHRing 1
Solubility: LogP 5.035 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 0 BPOL 25.813
QED 0.6
Synth 4.966
Natural Product Likeliness 2.788
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.128
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.392
MDCK 0.0000188
BBB 0.23
PPB 0.950634
VDSS 2.708
FU 0.0459085
CYP1A2-inh 0.296
CYP1A2-sub 0.383
CYP2c19-inh 0.435
CYP2c19-sub 0.926
CYP2c9-inh 0.183
CYP2c9-sub 0.349
CYP2d6-inh 0.017
CYP2d6-sub 0.276
CYP3a4-inh 0.234
CYP3a4-sub 0.386
CL 19.093
T12 0.122
hERG 0.027
Ames 0.101
ROA 0.015
SkinSen 0.775
Carcinogencity 0.362
EI 0.453
Respiratory 0.04
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.921773