Chemoinformaics analysis of 10,12-Hexadecadien-1-ol


Molecular Weight 238.415 nRot 12
Heavy Atom Molecular Weight 208.175 nRig 2
Exact Molecular Weight 238.23 nRing 0
Solubility: LogS -5.188 nHRing 0
Solubility: LogP 5.81 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 47.5258
nHD 1 BPOL 30.0962
QED 0.374
Synth 2.422
Natural Product Likeliness 1.358
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.135
Pgp-sub 0.122
HIA 0.004
CACO-2 -4.571
MDCK 0.0000172
BBB 0.511
PPB 0.969627
VDSS 2.781
FU 0.0220801
CYP1A2-inh 0.826
CYP1A2-sub 0.42
CYP2c19-inh 0.402
CYP2c19-sub 0.283
CYP2c9-inh 0.218
CYP2c9-sub 0.922
CYP2d6-inh 0.097
CYP2d6-sub 0.57
CYP3a4-inh 0.489
CYP3a4-sub 0.121
CL 5.393
T12 0.366
hERG 0.113
Ames 0.018
ROA 0.134
SkinSen 0.985
Carcinogencity 0.196
EI 0.958
Respiratory 0.968
NR-Aromatase 0.752
Antiviral Yes
Prediction 0.743527