Chemoinformaics analysis of (1R)-4-METHYL-1-PROPAN-2-YLCYCLOHEX-3-EN-1-OL


Molecular Weight 154.253 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 6
Exact Molecular Weight 154.136 nRing 1
Solubility: LogS -2.371 nHRing 0
Solubility: LogP 3.06 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
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 0.575
Synth 3.665
Natural Product Likeliness 2.998
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.217
MDCK 0.0000201
BBB 0.931
PPB 0.853424
VDSS 1.335
FU 0.184526
CYP1A2-inh 0.274
CYP1A2-sub 0.258
CYP2c19-inh 0.112
CYP2c19-sub 0.846
CYP2c9-inh 0.058
CYP2c9-sub 0.704
CYP2d6-inh 0.025
CYP2d6-sub 0.278
CYP3a4-inh 0.04
CYP3a4-sub 0.261
CL 14.345
T12 0.447
hERG 0.017
Ames 0.007
ROA 0.025
SkinSen 0.456
Carcinogencity 0.688
EI 0.966
Respiratory 0.024
NR-Aromatase 0.009
Antiviral No
Prediction 0.936817