Chemoinformaics analysis of (Z)6,(Z)9-Pentadecadien-1-ol


Molecular Weight 224.388 nRot 11
Heavy Atom Molecular Weight 196.164 nRig 2
Exact Molecular Weight 224.214 nRing 0
Solubility: LogS -4.895 nHRing 0
Solubility: LogP 5.41 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 44.5222
nHD 1 BPOL 28.0898
QED 0.401
Synth 2.373
Natural Product Likeliness 1.52
NR-PPAR-gamma 0.386
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.312
HIA 0.006
CACO-2 -4.41
MDCK 0.0000202
BBB 0.464
PPB 0.963788
VDSS 2.513
FU 0.0295944
CYP1A2-inh 0.935
CYP1A2-sub 0.183
CYP2c19-inh 0.407
CYP2c19-sub 0.058
CYP2c9-inh 0.45
CYP2c9-sub 0.916
CYP2d6-inh 0.024
CYP2d6-sub 0.141
CYP3a4-inh 0.414
CYP3a4-sub 0.058
CL 9.951
T12 0.408
hERG 0.03
Ames 0.02
ROA 0.009
SkinSen 0.966
Carcinogencity 0.211
EI 0.976
Respiratory 0.251
NR-Aromatase 0.413
Antiviral Yes
Prediction 0.786791