(E)-3-(4-(Benzyloxy)phenyl)acrylic acid

Introduction

CAS No. :	227105-11-5	MDL No. :	MFCD00021778
Formula :	C16H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCMSDYVKYZIYGA-DHZHZOJOSA-N
M.W :	254.28	Pubchem ID :	736710
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.06
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.09
TPSA :	46.53 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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0675 mg/ml ; 0.000265 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0352 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.00756 mg/ml ; 0.0000297 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 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:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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