Chemoinformaics analysis of D(-)-ALPHA-HYDROXYISOVALERIC-ACID-ISOVALERYL-ESTER


Molecular Weight 336.296 nRot 4
Heavy Atom Molecular Weight 320.168 nRig 16
Exact Molecular Weight 336.085 nRing 2
Solubility: LogS -1.221 nHRing 0
Solubility: LogP 0.661 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 7 APOL 43.8047
nHD 5 BPOL 19.5233
QED 0.353
Synth 3.714
Natural Product Likeliness 1.683
NR-PPAR-gamma 0.679
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.158
HIA 0.354
CACO-2 -5.955
MDCK 0.0000206
BBB 0.35
PPB 0.766903
VDSS 0.316
FU 0.194534
CYP1A2-inh 0.027
CYP1A2-sub 0.027
CYP2c19-inh 0.038
CYP2c19-sub 0.049
CYP2c9-inh 0.022
CYP2c9-sub 0.901
CYP2d6-inh 0.008
CYP2d6-sub 0.162
CYP3a4-inh 0.022
CYP3a4-sub 0.032
CL 13.624
T12 0.965
hERG 0.013
Ames 0.013
ROA 0.172
SkinSen 0.139
Carcinogencity 0.224
EI 0.038
Respiratory 0.07
NR-Aromatase 0.019
Antiviral Yes
Prediction 0.751914