N,N-Dimethylformamide Dimethyl Acetal

Introduction

CAS No. :	4637-24-5	MDL No. :	MFCD00008482
Formula :	C5H13NO2	Boiling Point :	-
Linear Structure Formula :	(CH3O)2CHN(CH3)2	InChI Key :	ZSXGLVDWWRXATF-UHFFFAOYSA-N
M.W :	119.16	Pubchem ID :	78373
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.22
TPSA :	21.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	-0.6
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.53
Solubility :	35.5 mg/ml ; 0.298 mol/l
Class :	Very soluble
Log S (Ali) :	-0.25
Solubility :	67.7 mg/ml ; 0.568 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.24
Solubility :	67.8 mg/ml ; 0.569 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P280-P305+P351+P338	UN#:	3271
Hazard Statements:	H225-H302+H312+H332-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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