Chemoinformaics analysis of 1-pentylcyclohexa-1,3-diene


Molecular Weight 150.265 nRot 4
Heavy Atom Molecular Weight 132.121 nRig 6
Exact Molecular Weight 150.141 nRing 1
Solubility: LogS -3.907 nHRing 0
Solubility: LogP 4.057 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 0 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 11 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 30.3723
nHD 0 BPOL 18.0577
QED 0.534
Synth 2.615
Natural Product Likeliness 1.685
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.636
Pgp-sub 0.046
HIA 0.003
CACO-2 -4.567
MDCK 0.0000155
BBB 0.692
PPB 0.9563
VDSS 3.628
FU 0.0437
CYP1A2-inh 0.769
CYP1A2-sub 0.851
CYP2c19-inh 0.342
CYP2c19-sub 0.897
CYP2c9-inh 0.194
CYP2c9-sub 0.825
CYP2d6-inh 0.528
CYP2d6-sub 0.88
CYP3a4-inh 0.068
CYP3a4-sub 0.305
CL 0.838
T12 0.59
hERG 0.145
Ames 0.019
ROA 0.077
SkinSen 0.963
Carcinogencity 0.736
EI 0.979
Respiratory 0.964
NR-Aromatase 0.008
Antiviral No
Prediction 0.832875