Chemoinformaics analysis of (1S,3R)-4-METHYLIDENE-1-PROPAN-2-YLBICYCLO[3.1.0]HEXAN-3-OL


Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 21
Exact Molecular Weight 152.12 nRing 2
Solubility: LogS -2.663 nHRing 0
Solubility: LogP 1.348 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 27 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 2
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 1 BPOL 16.0513
QED 0.39
Synth 6.496
Natural Product Likeliness 3.305
NR-PPAR-gamma 0.035
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.081
HIA 0.835
CACO-2 -5.068
MDCK 0.000204454
BBB 0.841
PPB 0.487188
VDSS 1.41
FU 0.396441
CYP1A2-inh 0.002
CYP1A2-sub 0.243
CYP2c19-inh 0.004
CYP2c19-sub 0.696
CYP2c9-inh 0.008
CYP2c9-sub 0.114
CYP2d6-inh 0.003
CYP2d6-sub 0.171
CYP3a4-inh 0.052
CYP3a4-sub 0.095
CL 4.216
T12 0.083
hERG 0.032
Ames 0.081
ROA 0.896
SkinSen 0.043
Carcinogencity 0.021
EI 0.009
Respiratory 0.916
NR-Aromatase 0.859
Antiviral No
Prediction 0.940574