Chemoinformaics analysis of isohemigossypol-1-methyl ester


Molecular Weight 274.316 nRot 3
Heavy Atom Molecular Weight 256.172 nRig 12
Exact Molecular Weight 274.121 nRing 2
Solubility: LogS -4.037 nHRing 0
Solubility: LogP 3.988 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 41.9303
nHD 2 BPOL 20.6617
QED 0.841
Synth 2.866
Natural Product Likeliness 1.401
NR-PPAR-gamma 0.91
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.002
HIA 0.021
CACO-2 -4.784
MDCK 0.0000115
BBB 0.072
PPB 0.986416
VDSS 0.495
FU 0.0186766
CYP1A2-inh 0.956
CYP1A2-sub 0.946
CYP2c19-inh 0.272
CYP2c19-sub 0.596
CYP2c9-inh 0.591
CYP2c9-sub 0.831
CYP2d6-inh 0.573
CYP2d6-sub 0.441
CYP3a4-inh 0.362
CYP3a4-sub 0.216
CL 2.87
T12 0.457
hERG 0.008
Ames 0.537
ROA 0.225
SkinSen 0.894
Carcinogencity 0.073
EI 0.955
Respiratory 0.858
NR-Aromatase 0.703
Antiviral Yes
Prediction 0.709798