Chemoinformaics analysis of (16R)-ent-kauran-16,19-diol


Molecular Weight 306.49 nRot 1
Heavy Atom Molecular Weight 272.218 nRig 19
Exact Molecular Weight 306.256 nRing 4
Solubility: LogS -3.392 nHRing 0
Solubility: LogP 3.952 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 57.675
nHD 2 BPOL 34.109
QED 0.764
Synth 5.663
Natural Product Likeliness 3.331
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.019
Pgp-sub 0
HIA 0.006
CACO-2 -4.858
MDCK 0.0000165
BBB 0.441
PPB 0.936077
VDSS 1.414
FU 0.0486872
CYP1A2-inh 0.02
CYP1A2-sub 0.494
CYP2c19-inh 0.033
CYP2c19-sub 0.907
CYP2c9-inh 0.108
CYP2c9-sub 0.16
CYP2d6-inh 0.052
CYP2d6-sub 0.404
CYP3a4-inh 0.51
CYP3a4-sub 0.186
CL 15.268
T12 0.165
hERG 0.021
Ames 0.016
ROA 0.033
SkinSen 0.11
Carcinogencity 0.036
EI 0.145
Respiratory 0.857
NR-Aromatase 0.789
Antiviral No
Prediction 0.663593