Isopentyl 2-hydroxybenzoate

Introduction

CAS No. :	87-20-7	MDL No. :	MFCD00020037
Formula :	C12H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PMGCQNGBLMMXEW-UHFFFAOYSA-N
M.W :	208.25	Pubchem ID :	6874
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.97
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	4.59
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	2.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0214 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (Ali) :	-5.29
Solubility :	0.00106 mg/ml ; 0.00000511 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.147 mg/ml ; 0.000708 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.76

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P301+P312+P330-P305+P351+P338+P310	UN#:	3082
Hazard Statements:	H302-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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