Chemoinformaics analysis of 4-Octene-2,7-diol, 2,7-dimethyl-, Z-


Molecular Weight 172.268 nRot 4
Heavy Atom Molecular Weight 152.108 nRig 1
Exact Molecular Weight 172.146 nRing 0
Solubility: LogS -0.975 nHRing 0
Solubility: LogP 0.368 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 31.6399
nHD 2 BPOL 20.0641
QED 0.635
Synth 3.206
Natural Product Likeliness 0.881
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.009
CACO-2 -4.525
MDCK 0.0000266
BBB 0.983
PPB 0.495401
VDSS 0.732
FU 0.580956
CYP1A2-inh 0.023
CYP1A2-sub 0.299
CYP2c19-inh 0.033
CYP2c19-sub 0.688
CYP2c9-inh 0.024
CYP2c9-sub 0.896
CYP2d6-inh 0.01
CYP2d6-sub 0.611
CYP3a4-inh 0.014
CYP3a4-sub 0.157
CL 8.802
T12 0.818
hERG 0.022
Ames 0.016
ROA 0.008
SkinSen 0.305
Carcinogencity 0.064
EI 0.993
Respiratory 0.003
NR-Aromatase 0.004
Antiviral No
Prediction 0.906617