Chemoinformaics analysis of [(1S,2S,5S)-6,6-DIMETHYL-2-BICYCLO[3.1.1]HEPTANYL]METHYL ACETATE


Molecular Weight 196.29 nRot 2
Heavy Atom Molecular Weight 176.13 nRig 19
Exact Molecular Weight 196.146 nRing 3
Solubility: LogS -2.198 nHRing 0
Solubility: LogP 1.186 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 34.9799
nHD 0 BPOL 22.6681
QED 0.764
Synth 3.736
Natural Product Likeliness 1.517
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.593
MDCK 0.00000818
BBB 0.939
PPB 0.540224
VDSS 1.81
FU 0.460403
CYP1A2-inh 0.583
CYP1A2-sub 0.652
CYP2c19-inh 0.106
CYP2c19-sub 0.871
CYP2c9-inh 0.024
CYP2c9-sub 0.583
CYP2d6-inh 0.924
CYP2d6-sub 0.9
CYP3a4-inh 0.291
CYP3a4-sub 0.744
CL 7.415
T12 0.855
hERG 0.088
Ames 0.955
ROA 0.871
SkinSen 0.289
Carcinogencity 0.499
EI 0.011
Respiratory 0.954
NR-Aromatase 0.073
Antiviral Yes
Prediction 0.601586