Chemoinformaics analysis of Mono-O-acetylacoschimperoside P


Molecular Weight 634.763 nRot 6
Heavy Atom Molecular Weight 584.363 nRig 33
Exact Molecular Weight 634.335 nRing 6
Solubility: LogS -4.354 nHRing 2
Solubility: LogP 3.042 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 95 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 1
No. of Carbon atom 34 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 98.9417
nHD 2 BPOL 63.1804
QED 0.305
Synth 5.459
Natural Product Likeliness 2.543
NR-PPAR-gamma 0.4
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.976
Pgp-sub 0.338
HIA 0.945
CACO-2 -5.169
MDCK 0.0000551
BBB 0.428
PPB 0.919302
VDSS 1.301
FU 0.093508
CYP1A2-inh 0.001
CYP1A2-sub 0.104
CYP2c19-inh 0.006
CYP2c19-sub 0.409
CYP2c9-inh 0.047
CYP2c9-sub 0.068
CYP2d6-inh 0.04
CYP2d6-sub 0.18
CYP3a4-inh 0.143
CYP3a4-sub 0.469
CL 4.41
T12 0.062
hERG 0.065
Ames 0.033
ROA 0.993
SkinSen 0.015
Carcinogencity 0.05
EI 0.005
Respiratory 0.289
NR-Aromatase 0.807
Antiviral Yes
Prediction 0.769776