Chemoinformaics analysis of 9-Aristolen-1alpha-ol


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 220.183 nRing 3
Solubility: LogS -4.118 nHRing 0
Solubility: LogP 4.063 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
QED 0.62
Synth 4.656
Natural Product Likeliness 2.474
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.128
HIA 0.005
CACO-2 -4.452
MDCK 0.000021
BBB 0.432
PPB 0.789006
VDSS 1.479
FU 0.2127
CYP1A2-inh 0.281
CYP1A2-sub 0.39
CYP2c19-inh 0.132
CYP2c19-sub 0.845
CYP2c9-inh 0.074
CYP2c9-sub 0.472
CYP2d6-inh 0.009
CYP2d6-sub 0.428
CYP3a4-inh 0.314
CYP3a4-sub 0.292
CL 11.261
T12 0.081
hERG 0.029
Ames 0.01
ROA 0.954
SkinSen 0.335
Carcinogencity 0.322
EI 0.948
Respiratory 0.978
NR-Aromatase 0.038
Antiviral Yes
Prediction 0.872598