Chemoinformaics analysis of CINCHOTANNIC-ACID


Molecular Weight 311.29 nRot 4
Heavy Atom Molecular Weight 294.154 nRig 9
Exact Molecular Weight 311.1 nRing 1
Solubility: LogS -1.198 nHRing 0
Solubility: LogP 0.234 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 5 APOL 41.4295
nHD 4 BPOL 21.9645
QED 0.778
Synth 2.528
Natural Product Likeliness 0.539
NR-PPAR-gamma 0.265
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.008
HIA 0.113
CACO-2 -5.41
MDCK 0.00000999
BBB 0.175
PPB 0.566245
VDSS 0.269
FU 0.402127
CYP1A2-inh 0.037
CYP1A2-sub 0.233
CYP2c19-inh 0.033
CYP2c19-sub 0.059
CYP2c9-inh 0.031
CYP2c9-sub 0.37
CYP2d6-inh 0.022
CYP2d6-sub 0.241
CYP3a4-inh 0.012
CYP3a4-sub 0.204
CL 4.838
T12 0.933
hERG 0.011
Ames 0.062
ROA 0.029
SkinSen 0.183
Carcinogencity 0.149
EI 0.093
Respiratory 0.022
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.667141