Chemoinformaics analysis of 1-ISOBUTYL-7,7-DIMETHYL-OCTAHYDRO-ISOBENZOFURAN-3A-OL


Molecular Weight 226.36 nRot 2
Heavy Atom Molecular Weight 200.152 nRig 10
Exact Molecular Weight 226.193 nRing 2
Solubility: LogS -4.65 nHRing 1
Solubility: LogP 4.134 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 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 42.3206
nHD 1 BPOL 27.8194
QED 0.784
Synth 4.14
Natural Product Likeliness 2.488
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.012
Pgp-sub 0
HIA 0.007
CACO-2 -4.55
MDCK 0.000019
BBB 0.762
PPB 0.833607
VDSS 1.812
FU 0.209519
CYP1A2-inh 0.039
CYP1A2-sub 0.417
CYP2c19-inh 0.199
CYP2c19-sub 0.899
CYP2c9-inh 0.247
CYP2c9-sub 0.341
CYP2d6-inh 0.009
CYP2d6-sub 0.272
CYP3a4-inh 0.063
CYP3a4-sub 0.187
CL 13.82
T12 0.104
hERG 0.015
Ames 0.092
ROA 0.124
SkinSen 0.474
Carcinogencity 0.04
EI 0.325
Respiratory 0.456
NR-Aromatase 0.356
Antiviral Yes
Prediction 0.855123