1125-88-8|Benzaldehyde dimethyl acetal

Introduction

CAS No. :	1125-88-8	MDL No. :	MFCD00008491
Formula :	C9H12O2	Boiling Point :	-
Linear Structure Formula :	CHO2C6H5(CH3)2	InChI Key :	HEVMDQBCAHEHDY-UHFFFAOYSA-N
M.W :	152.19	Pubchem ID :	62375
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.19
TPSA :	18.46 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	1.62 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	4.21 mg/ml ; 0.0277 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.315 mg/ml ; 0.00207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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