Chemoinformaics analysis of [(1R,2S,5R,8S)-4,4,8-TRIMETHYL-1-TRICYCLO[6.3.1.02,5]DODECANYL] ACETATE


Molecular Weight 264.409 nRot 1
Heavy Atom Molecular Weight 236.185 nRig 13
Exact Molecular Weight 264.209 nRing 3
Solubility: LogS -5.011 nHRing 0
Solubility: LogP 4.202 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 48.6642
nHD 0 BPOL 30.6938
QED 0.61
Synth 4.188
Natural Product Likeliness 2.949
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.868
Pgp-sub 0
HIA 0.006
CACO-2 -4.588
MDCK 0.0000227
BBB 0.855
PPB 0.854545
VDSS 1.604
FU 0.160649
CYP1A2-inh 0.092
CYP1A2-sub 0.727
CYP2c19-inh 0.322
CYP2c19-sub 0.934
CYP2c9-inh 0.109
CYP2c9-sub 0.414
CYP2d6-inh 0.036
CYP2d6-sub 0.851
CYP3a4-inh 0.301
CYP3a4-sub 0.394
CL 12.667
T12 0.156
hERG 0.032
Ames 0.011
ROA 0.041
SkinSen 0.855
Carcinogencity 0.877
EI 0.712
Respiratory 0.95
NR-Aromatase 0.149
Antiviral Yes
Prediction 0.619845