Chemoinformaics analysis of (-)-Clandestacarpin


Molecular Weight 336.343 nRot 1
Heavy Atom Molecular Weight 320.215 nRig 25
Exact Molecular Weight 336.1 nRing 5
Solubility: LogS -4.057 nHRing 3
Solubility: LogP 4.042 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 15
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 5 APOL 48.0787
nHD 2 BPOL 21.2593
QED 0.705
Synth 4.003
Natural Product Likeliness 2.258
NR-PPAR-gamma 0.717
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.037
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.83
MDCK 0.0000116
BBB 0.014
PPB 0.963673
VDSS 0.706
FU 0.0679887
CYP1A2-inh 0.97
CYP1A2-sub 0.722
CYP2c19-inh 0.942
CYP2c19-sub 0.207
CYP2c9-inh 0.834
CYP2c9-sub 0.905
CYP2d6-inh 0.857
CYP2d6-sub 0.915
CYP3a4-inh 0.877
CYP3a4-sub 0.572
CL 10.889
T12 0.115
hERG 0.07
Ames 0.908
ROA 0.728
SkinSen 0.844
Carcinogencity 0.867
EI 0.811
Respiratory 0.811
NR-Aromatase 0.933
Antiviral Yes
Prediction 0.812288