Chemoinformaics analysis of 4-((E)-3,3-dimethylpenta-1,4-dienyl)-phenol


Molecular Weight 188.27 nRot 3
Heavy Atom Molecular Weight 172.142 nRig 8
Exact Molecular Weight 188.12 nRing 1
Solubility: LogS -3.431 nHRing 0
Solubility: LogP 4.026 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 1 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 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 33.1807
nHD 1 BPOL 16.0513
QED 0.718
Synth 2.755
Natural Product Likeliness 1.273
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.126
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.553
MDCK 0.0000293
BBB 0.217
PPB 0.962793
VDSS 1.821
FU 0.0217642
CYP1A2-inh 0.897
CYP1A2-sub 0.308
CYP2c19-inh 0.736
CYP2c19-sub 0.323
CYP2c9-inh 0.545
CYP2c9-sub 0.923
CYP2d6-inh 0.911
CYP2d6-sub 0.815
CYP3a4-inh 0.627
CYP3a4-sub 0.35
CL 4.637
T12 0.769
hERG 0.026
Ames 0.006
ROA 0.063
SkinSen 0.943
Carcinogencity 0.161
EI 0.991
Respiratory 0.821
NR-Aromatase 0.079
Antiviral Yes
Prediction 0.694484