3,4-Bis(cyclopropylmethoxy)benzoic acid

Introduction

CAS No. :	1369851-30-8	MDL No. :	MFCD28016548
Formula :	C15H18O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FMGSFZUGHYOLAL-UHFFFAOYSA-N
M.W :	262.30	Pubchem ID :	102594223
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.0
TPSA :	55.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.162 mg/ml ; 0.000617 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.0281 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.26
Solubility :	0.143 mg/ml ; 0.000546 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.22

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

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