Chemoinformaics analysis of Alisol C monoacetate


Molecular Weight 528.73 nRot 5
Heavy Atom Molecular Weight 480.346 nRig 26
Exact Molecular Weight 528.345 nRing 5
Solubility: LogS -2.479 nHRing 1
Solubility: LogP 0.713 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 86 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 90.2581
nHD 1 BPOL 54.2299
QED 0.138
Synth 4.535
Natural Product Likeliness 1.739
NR-PPAR-gamma 0.717
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.63
HIA 0.981
CACO-2 -6.26
MDCK 0.0000708
BBB 0.232
PPB 0.900359
VDSS 0.317
FU 0.174071
CYP1A2-inh 0.006
CYP1A2-sub 0.02
CYP2c19-inh 0.037
CYP2c19-sub 0.095
CYP2c9-inh 0.006
CYP2c9-sub 0.884
CYP2d6-inh 0.006
CYP2d6-sub 0.212
CYP3a4-inh 0.025
CYP3a4-sub 0.073
CL 0.995
T12 0.442
hERG 0.077
Ames 0.188
ROA 0.09
SkinSen 0.14
Carcinogencity 0.077
EI 0.005
Respiratory 0.013
NR-Aromatase 0.902
Antiviral Yes
Prediction 0.62901