Chemoinformaics analysis of Caccigenin lactone


Molecular Weight 486.693 nRot 1
Heavy Atom Molecular Weight 440.325 nRig 30
Exact Molecular Weight 486.335 nRing 6
Solubility: LogS -4.892 nHRing 1
Solubility: LogP 4.504 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 84.7825
nHD 3 BPOL 48.7515
QED 0.372
Synth 6.429
Natural Product Likeliness 3.451
NR-PPAR-gamma 0.511
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.875
Pgp-sub 0.001
HIA 0.004
CACO-2 -5.248
MDCK 0.0000196
BBB 0.118
PPB 0.92941
VDSS 0.893
FU 0.0443101
CYP1A2-inh 0.009
CYP1A2-sub 0.145
CYP2c19-inh 0.023
CYP2c19-sub 0.894
CYP2c9-inh 0.099
CYP2c9-sub 0.139
CYP2d6-inh 0.012
CYP2d6-sub 0.163
CYP3a4-inh 0.707
CYP3a4-sub 0.488
CL 3.736
T12 0.296
hERG 0.364
Ames 0.036
ROA 0.806
SkinSen 0.321
Carcinogencity 0.046
EI 0.037
Respiratory 0.967
NR-Aromatase 0.693
Antiviral Yes
Prediction 0.643604