Chemoinformaics analysis of  (+)-Leucocyanidin


Molecular Weight 306.27 nRot 1
Heavy Atom Molecular Weight 292.158 nRig 17
Exact Molecular Weight 306.074 nRing 3
Solubility: LogS -3.174 nHRing 1
Solubility: LogP 0.021 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 39.9991
nHD 6 BPOL 15.7809
QED 0.434
Synth 3.647
Natural Product Likeliness 2.354
NR-PPAR-gamma 0.291
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.002
HIA 0.213
CACO-2 -6.27
MDCK 0.00000392
BBB 0.049
PPB 0.890884
VDSS 0.666
FU 0.128419
CYP1A2-inh 0.059
CYP1A2-sub 0.099
CYP2c19-inh 0.028
CYP2c19-sub 0.059
CYP2c9-inh 0.093
CYP2c9-sub 0.859
CYP2d6-inh 0.098
CYP2d6-sub 0.29
CYP3a4-inh 0.083
CYP3a4-sub 0.137
CL 13.397
T12 0.763
hERG 0.033
Ames 0.555
ROA 0.199
SkinSen 0.884
Carcinogencity 0.042
EI 0.557
Respiratory 0.053
NR-Aromatase 0.531
Antiviral Yes
Prediction 0.872339