Chemoinformaics analysis of (1S,3R,5S)-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 20
Exact Molecular Weight 152.12 nRing 2
Solubility: LogS -2.221 nHRing 0
Solubility: LogP 0.253 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 0.312
Synth 6.421
Natural Product Likeliness 3.134
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.739
HIA 0.955
CACO-2 -5.297
MDCK 0.000241306
BBB 0.462
PPB 0.281111
VDSS 0.639
FU 0.426304
CYP1A2-inh 0.002
CYP1A2-sub 0.102
CYP2c19-inh 0.002
CYP2c19-sub 0.51
CYP2c9-inh 0.003
CYP2c9-sub 0.246
CYP2d6-inh 0.004
CYP2d6-sub 0.134
CYP3a4-inh 0.055
CYP3a4-sub 0.068
CL 1.73
T12 0.102
hERG 0.019
Ames 0.049
ROA 0.825
SkinSen 0.016
Carcinogencity 0.01
EI 0.007
Respiratory 0.15
NR-Aromatase 0.102
Antiviral No
Prediction 0.940574