Benzaldehyde Propylene Glycol Acetal

Introduction

CAS No. :	2568-25-4	MDL No. :	MFCD00059732
Formula :	C10H12O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CDIKGISJRLTLRA-UHFFFAOYSA-N
M.W :	164.20	Pubchem ID :	595928
Synonyms :		Chemical Name :	Benzaldehyde Propylene Glycol Acetal

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.89
TPSA :	18.46 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	1.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	0.88 mg/ml ; 0.00536 mol/l
Class :	Soluble
Log S (Ali) :	-1.77
Solubility :	2.82 mg/ml ; 0.0172 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.389 mg/ml ; 0.00237 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

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

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