Chemoinformaics analysis of ACETIC ACID [(1R,9S)-11,11-DIMETHYL-8-METHYLENEBICYCLO[7.2.0]UNDECA-4-ENE-4-YL]METHYL ESTER


Molecular Weight 262.393 nRot 2
Heavy Atom Molecular Weight 236.185 nRig 14
Exact Molecular Weight 262.193 nRing 2
Solubility: LogS -5 nHRing 0
Solubility: LogP 4.676 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 45 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 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 47.3306
nHD 0 BPOL 28.6874
QED 0.549
Synth 4.189
Natural Product Likeliness 2.805
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.52
Pgp-sub 0
HIA 0.003
CACO-2 -4.524
MDCK 0.0000201
BBB 0.91
PPB 0.858461
VDSS 1.536
FU 0.164844
CYP1A2-inh 0.321
CYP1A2-sub 0.107
CYP2c19-inh 0.254
CYP2c19-sub 0.712
CYP2c9-inh 0.281
CYP2c9-sub 0.611
CYP2d6-inh 0.015
CYP2d6-sub 0.677
CYP3a4-inh 0.143
CYP3a4-sub 0.274
CL 5.25
T12 0.113
hERG 0.004
Ames 0.017
ROA 0.021
SkinSen 0.093
Carcinogencity 0.934
EI 0.109
Respiratory 0.463
NR-Aromatase 0.023
Antiviral Yes
Prediction 0.775528