Chemoinformaics analysis of heptadeca-1-cis-8-cis-15-triene-11,13-diyne


Molecular Weight 226.363 nRot 7
Heavy Atom Molecular Weight 204.187 nRig 5
Exact Molecular Weight 226.172 nRing 0
Solubility: LogS -6.287 nHRing 0
Solubility: LogP 5.748 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 43.0594
nHD 0 BPOL 22.0706
QED 0.337
Synth 3.575
Natural Product Likeliness 3.016
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.008
CACO-2 -4.2
MDCK 0.0000616
BBB 0.002
PPB 1.0219
VDSS 2.031
FU 0.0100739
CYP1A2-inh 0.973
CYP1A2-sub 0.414
CYP2c19-inh 0.927
CYP2c19-sub 0.422
CYP2c9-inh 0.89
CYP2c9-sub 0.959
CYP2d6-inh 0.886
CYP2d6-sub 0.382
CYP3a4-inh 0.931
CYP3a4-sub 0.185
CL 4.898
T12 0.261
hERG 0.002
Ames 0.273
ROA 0.024
SkinSen 0.973
Carcinogencity 0.714
EI 0.991
Respiratory 0.465
NR-Aromatase 0.854
Antiviral Yes
Prediction 0.774749