Bicyclo[2.2.1]heptan-2-ol, 1,2,7,7-tetramethyl-, (1R,2R,4R)-rel- Musty/Moldy Musty Earthy/ Musty Earthy 2371-42-8 2371-42-8 Earthy Earthy/ Musty Musty Musty/Moldy Common Name : Bicyclo[2.2.1]heptan-2-ol, 1,2,7,7-tetramethyl-, (1R,2R,4R)-rel- IUPAC Name : (1R,2R,4R)-1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol Molecular Formula : C11H20O SMILES : CC1(C2CCC1(C(C2)(C)O)C)C Inchi : 1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10-,11-/m1/s1 Inchi Key : LFYXNXGVLGKVCJ-FBIMIBRVSA-N Cas No : 2371-42-8
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 168.28 Mass (g/mol) 168.151 Molar Refractivity 51.44 Net Charge HBD 1 HBA 1 Rt Bonds 0 Rings 2 TPSA 20.23 Hetero Atoms 1 Heavy Atoms 12 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 207.00 to 209.00 Vapor Pressure (mmHg@25.00 °C) 0.049 Vapor Density (Air =1) Fraction Csp3 1.00 LogP 2.584 iLOGP 2.50 XLOGP3 2.69 WLOGP 2.58 MLOGP 2.74 ESOL Log S -2.58 ESOL Solubility (mg/ml) 0.445 ESOL Solubility (mol/l) 0.003 ESOL Class: esol_class Soluble Ali Log S -2.77 Ali Solubility (mg/ml) 0.29 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.52 Silicos-IT Solubility (mg/ml) 0.51 Silicos-IT Solubility (mol/l) 0 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -5.42 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.603 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.88 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 1 Hepatotoxicity 0 Androgen Receptor Binding 0 Aromatase Binding 0 Estrogen Receptor Binding 0 Glucocorticoid Receptor Binding 0 Thyroid Receptor Binding 0 BRCP inhibitor 0 BSEP inhibitor 0 OATP1B1 inhibitor 1 OATP1B3 inhibitor 1 OATP2B1 inhibitor 0 OCT1 inhibitor 0 OCT2 inhibitor 0