Chemoinformaics analysis of 2-Cyclohexen-1-ol, 2,4,4-trimethyl-


Molecular Weight 140.226 nRot 0
Heavy Atom Molecular Weight 124.098 nRig 6
Exact Molecular Weight 140.12 nRing 1
Solubility: LogS -2.102 nHRing 0
Solubility: LogP 2.451 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 26.5007
nHD 1 BPOL 16.0513
QED 0.511
Synth 3.649
Natural Product Likeliness 2.733
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.031
HIA 0.007
CACO-2 -4.309
MDCK 0.0000231
BBB 0.928
PPB 0.710777
VDSS 1.35
FU 0.405234
CYP1A2-inh 0.107
CYP1A2-sub 0.706
CYP2c19-inh 0.06
CYP2c19-sub 0.872
CYP2c9-inh 0.03
CYP2c9-sub 0.93
CYP2d6-inh 0.008
CYP2d6-sub 0.844
CYP3a4-inh 0.012
CYP3a4-sub 0.241
CL 8.806
T12 0.457
hERG 0.014
Ames 0.007
ROA 0.031
SkinSen 0.28
Carcinogencity 0.108
EI 0.977
Respiratory 0.179
NR-Aromatase 0.01
Antiviral No
Prediction 0.941259