Chemoinformaics analysis of Labd-7,13-dien-15-ol


Molecular Weight 290.491 nRot 4
Heavy Atom Molecular Weight 256.219 nRig 12
Exact Molecular Weight 290.261 nRing 2
Solubility: LogS -5.217 nHRing 0
Solubility: LogP 5.624 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 56.873
nHD 1 BPOL 34.109
QED 0.677
Synth 3.973
Natural Product Likeliness 3.337
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.066
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.4
MDCK 0.0000142
BBB 0.874
PPB 0.966237
VDSS 2.7
FU 0.0261087
CYP1A2-inh 0.199
CYP1A2-sub 0.361
CYP2c19-inh 0.25
CYP2c19-sub 0.834
CYP2c9-inh 0.369
CYP2c9-sub 0.802
CYP2d6-inh 0.039
CYP2d6-sub 0.62
CYP3a4-inh 0.421
CYP3a4-sub 0.252
CL 9.754
T12 0.101
hERG 0.011
Ames 0.002
ROA 0.025
SkinSen 0.838
Carcinogencity 0.033
EI 0.651
Respiratory 0.675
NR-Aromatase 0.031
Antiviral No
Prediction 0.763326