Chemoinformaics analysis of 2-Isopropyl-1,4-hexadiene


Molecular Weight 124.227 nRot 3
Heavy Atom Molecular Weight 108.099 nRig 13
Exact Molecular Weight 124.125 nRing 0
Solubility: LogS -5.104 nHRing 0
Solubility: LogP 4.337 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 25.6987
nHD 0 BPOL 16.0513
QED 0.664
Synth 5.331
Natural Product Likeliness 3.032
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0
HIA 0.007
CACO-2 -4.694
MDCK 0.0000169
BBB 0.757
PPB 0.927299
VDSS 1.062
FU 0.146116
CYP1A2-inh 0.057
CYP1A2-sub 0.576
CYP2c19-inh 0.136
CYP2c19-sub 0.926
CYP2c9-inh 0.218
CYP2c9-sub 0.866
CYP2d6-inh 0.01
CYP2d6-sub 0.871
CYP3a4-inh 0.1
CYP3a4-sub 0.181
CL 12.655
T12 0.063
hERG 0.012
Ames 0.016
ROA 0.097
SkinSen 0.417
Carcinogencity 0.024
EI 0.462
Respiratory 0.945
NR-Aromatase 0.286
Antiviral No
Prediction 0.954747