Chemoinformaics analysis of Dehydrocycloatalantin


Molecular Weight 466.486 nRot 1
Heavy Atom Molecular Weight 440.278 nRig 35
Exact Molecular Weight 466.163 nRing 7
Solubility: LogS -4.904 nHRing 4
Solubility: LogP 1.92 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 60 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 3
No. of Carbon atom 26 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 8 No. of Arom Bond 5
nHA 8 APOL 67.1726
nHD 0 BPOL 36.4994
QED 0.269
Synth 5.914
Natural Product Likeliness 2.827
NR-PPAR-gamma 0.612
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.982
Pgp-sub 0
HIA 0.02
CACO-2 -5.393
MDCK 0.0000184
BBB 0.257
PPB 0.766527
VDSS 1.218
FU 0.214787
CYP1A2-inh 0.014
CYP1A2-sub 0.967
CYP2c19-inh 0.178
CYP2c19-sub 0.707
CYP2c9-inh 0.359
CYP2c9-sub 0.016
CYP2d6-inh 0.015
CYP2d6-sub 0.055
CYP3a4-inh 0.766
CYP3a4-sub 0.848
CL 6.978
T12 0.179
hERG 0.032
Ames 0.355
ROA 0.983
SkinSen 0.101
Carcinogencity 0.953
EI 0.02
Respiratory 0.963
NR-Aromatase 0.786
Antiviral Yes
Prediction 0.79625