Chemoinformaics analysis of [(1R,3S)-4-METHYLIDENE-1-PROPAN-2-YL-3-BICYCLO[3.1.0]HEXANYL] ACETATE


Molecular Weight 194.274 nRot 2
Heavy Atom Molecular Weight 176.13 nRig 19
Exact Molecular Weight 194.131 nRing 2
Solubility: LogS -5.483 nHRing 0
Solubility: LogP 4.954 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 32 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 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 33.6463
nHD 0 BPOL 20.6617
QED 0.677
Synth 5.622
Natural Product Likeliness 3.074
NR-PPAR-gamma 0.082
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.039
Pgp-sub 0
HIA 0.004
CACO-2 -4.772
MDCK 0.0000129
BBB 0.641
PPB 0.959505
VDSS 1.382
FU 0.0320431
CYP1A2-inh 0.065
CYP1A2-sub 0.368
CYP2c19-inh 0.096
CYP2c19-sub 0.893
CYP2c9-inh 0.25
CYP2c9-sub 0.422
CYP2d6-inh 0.128
CYP2d6-sub 0.782
CYP3a4-inh 0.543
CYP3a4-sub 0.23
CL 8.524
T12 0.101
hERG 0.012
Ames 0.012
ROA 0.064
SkinSen 0.117
Carcinogencity 0.085
EI 0.884
Respiratory 0.957
NR-Aromatase 0.783
Antiviral No
Prediction 0.605669