Chemoinformaics analysis of Amorpha-4,9-dien-2-ol


Molecular Weight 220.356 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 11
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -3.209 nHRing 0
Solubility: LogP 4.364 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
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 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
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 0.67
Synth 4.249
Natural Product Likeliness 3.005
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.006
HIA 0.032
CACO-2 -4.363
MDCK 0.0000179
BBB 0.412
PPB 0.959004
VDSS 3.035
FU 0.0388172
CYP1A2-inh 0.227
CYP1A2-sub 0.44
CYP2c19-inh 0.054
CYP2c19-sub 0.887
CYP2c9-inh 0.119
CYP2c9-sub 0.448
CYP2d6-inh 0.005
CYP2d6-sub 0.153
CYP3a4-inh 0.21
CYP3a4-sub 0.431
CL 15.154
T12 0.174
hERG 0.013
Ames 0.012
ROA 0.197
SkinSen 0.063
Carcinogencity 0.12
EI 0.193
Respiratory 0.067
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.865709