Chemoinformaics analysis of 3,7-DIMETHYL-1,7-OCTADIEN-3-OL


Molecular Weight 154.253 nRot 5
Heavy Atom Molecular Weight 136.109 nRig 2
Exact Molecular Weight 154.136 nRing 0
Solubility: LogS -2.018 nHRing 0
Solubility: LogP 2.7 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 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 10 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 29.5043
nHD 1 BPOL 18.0577
QED 0.604
Synth 3.516
Natural Product Likeliness 2.293
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.003
CACO-2 -4.328
MDCK 0.0000233
BBB 0.994
PPB 0.642418
VDSS 1.432
FU 0.515566
CYP1A2-inh 0.061
CYP1A2-sub 0.472
CYP2c19-inh 0.149
CYP2c19-sub 0.851
CYP2c9-inh 0.037
CYP2c9-sub 0.561
CYP2d6-inh 0.033
CYP2d6-sub 0.202
CYP3a4-inh 0.386
CYP3a4-sub 0.32
CL 8.144
T12 0.559
hERG 0.013
Ames 0.008
ROA 0.019
SkinSen 0.274
Carcinogencity 0.336
EI 0.986
Respiratory 0.04
NR-Aromatase 0.018
Antiviral No
Prediction 0.94898