Chemoinformaics analysis of ISODEXTROPIMARIC-ACID


Molecular Weight 183.163 nRot 3
Heavy Atom Molecular Weight 174.091 nRig 7
Exact Molecular Weight 183.053 nRing 1
Solubility: LogS -1.941 nHRing 1
Solubility: LogP 1.145 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 1
No. of Carbon atom 8 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 23.6691
nHD 2 BPOL 12.2029
QED 0.511
Synth 3.14
Natural Product Likeliness 0.295
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.014
HIA 0.01
CACO-2 -5.593
MDCK 0.0000029
BBB 0.135
PPB 0.850316
VDSS 0.351
FU 0.121244
CYP1A2-inh 0.018
CYP1A2-sub 0.11
CYP2c19-inh 0.023
CYP2c19-sub 0.046
CYP2c9-inh 0.03
CYP2c9-sub 0.404
CYP2d6-inh 0.023
CYP2d6-sub 0.164
CYP3a4-inh 0.012
CYP3a4-sub 0.045
CL 3.93
T12 0.941
hERG 0.003
Ames 0.01
ROA 0.735
SkinSen 0.712
Carcinogencity 0.18
EI 0.847
Respiratory 0.299
NR-Aromatase 0.007
Antiviral No
Prediction 0.937985