Chemoinformaics analysis of Phenylheptatriene


Molecular Weight 170.255 nRot 3
Heavy Atom Molecular Weight 156.143 nRig 9
Exact Molecular Weight 170.11 nRing 1
Solubility: LogS -4.089 nHRing 0
Solubility: LogP 4.409 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 0 APOL 31.0451
nHD 0 BPOL 14.0449
QED 0.605
Synth 2.32
Natural Product Likeliness 0.722
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.126
Pgp-sub 0.083
HIA 0.004
CACO-2 -4.677
MDCK 0.0000251
BBB 0.41
PPB 0.972531
VDSS 1.573
FU 0.0266304
CYP1A2-inh 0.885
CYP1A2-sub 0.876
CYP2c19-inh 0.193
CYP2c19-sub 0.896
CYP2c9-inh 0.071
CYP2c9-sub 0.77
CYP2d6-inh 0.026
CYP2d6-sub 0.927
CYP3a4-inh 0.019
CYP3a4-sub 0.382
CL 7.126
T12 0.558
hERG 0.464
Ames 0.932
ROA 0.391
SkinSen 0.981
Carcinogencity 0.186
EI 0.987
Respiratory 0.939
NR-Aromatase 0.237
Antiviral No
Prediction 0.612135