Chemoinformaics analysis of Bicyclo[2.2.1]heptan-1-ol


Molecular Weight 112.172 nRot 0
Heavy Atom Molecular Weight 100.076 nRig 32
Exact Molecular Weight 112.089 nRing 2
Solubility: LogS -4.085 nHRing 0
Solubility: LogP 1.889 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 20.4935
nHD 1 BPOL 12.0385
QED 0.474
Synth 6.042
Natural Product Likeliness 3.323
NR-PPAR-gamma 0.652
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.973
Pgp-sub 0.125
HIA 0.234
CACO-2 -5.353
MDCK 0.00004
BBB 0.976
PPB 0.685458
VDSS 0.614
FU 0.348399
CYP1A2-inh 0.003
CYP1A2-sub 0.18
CYP2c19-inh 0.015
CYP2c19-sub 0.623
CYP2c9-inh 0.022
CYP2c9-sub 0.037
CYP2d6-inh 0.006
CYP2d6-sub 0.101
CYP3a4-inh 0.254
CYP3a4-sub 0.399
CL 8.884
T12 0.122
hERG 0.002
Ames 0.053
ROA 0.986
SkinSen 0.017
Carcinogencity 0.833
EI 0.458
Respiratory 0.975
NR-Aromatase 0.642
Antiviral No
Prediction 0.954615