2-Methyl-1-naphthoic acid

Introduction

CAS No. :	1575-96-8	MDL No. :	MFCD00089618
Formula :	C12H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZSPDYGICHBLYSD-UHFFFAOYSA-N
M.W :	186.21	Pubchem ID :	74091
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.87
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	2.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.0768 mg/ml ; 0.000412 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.0576 mg/ml ; 0.000309 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0272 mg/ml ; 0.000146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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