Chemoinformaics analysis of (11E,13S)-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 -4.68 nHRing 0
Solubility: LogP 4.202 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 0.039
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.045
Pgp-sub 0.002
HIA 0.009
CACO-2 -4.4
MDCK 0.0000269
BBB 0.772
PPB 0.826196
VDSS 1.046
FU 0.113562
CYP1A2-inh 0.02
CYP1A2-sub 0.395
CYP2c19-inh 0.217
CYP2c19-sub 0.77
CYP2c9-inh 0.239
CYP2c9-sub 0.247
CYP2d6-inh 0.116
CYP2d6-sub 0.044
CYP3a4-inh 0.933
CYP3a4-sub 0.687
CL 5.457
T12 0.12
hERG 0.033
Ames 0.004
ROA 0.463
SkinSen 0.359
Carcinogencity 0.089
EI 0.459
Respiratory 0.971
NR-Aromatase 0.825
Antiviral No
Prediction 0.511084