Chemoinformaics analysis of (11E,13R)-Labda-11,14-Diene-8,13-Diol


Molecular Weight 306.49 nRot 3
Heavy Atom Molecular Weight 272.218 nRig 13
Exact Molecular Weight 306.256 nRing 2
Solubility: LogS -5.042 nHRing 0
Solubility: LogP 4.079 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
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 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
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 0.755
Synth 4.659
Natural Product Likeliness 2.882
NR-PPAR-gamma 0.033
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.484
Pgp-sub 0.001
HIA 0.015
CACO-2 -4.42
MDCK 0.00002
BBB 0.295
PPB 0.869542
VDSS 1.196
FU 0.0640989
CYP1A2-inh 0.028
CYP1A2-sub 0.295
CYP2c19-inh 0.261
CYP2c19-sub 0.792
CYP2c9-inh 0.29
CYP2c9-sub 0.449
CYP2d6-inh 0.131
CYP2d6-sub 0.108
CYP3a4-inh 0.916
CYP3a4-sub 0.552
CL 3.317
T12 0.265
hERG 0.031
Ames 0.004
ROA 0.383
SkinSen 0.523
Carcinogencity 0.047
EI 0.497
Respiratory 0.914
NR-Aromatase 0.235
Antiviral No
Prediction 0.511084