3,3-Diethoxy-1-propanol

Introduction

CAS No. :	16777-87-0	MDL No. :	MFCD00074850
Formula :	C7H16O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ASERXEZXVIJBRO-UHFFFAOYSA-N
M.W :	148.20	Pubchem ID :	140135
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.09
TPSA :	38.69 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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	0.48
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.68
Solubility :	31.1 mg/ml ; 0.21 mol/l
Class :	Very soluble
Log S (Ali) :	-0.88
Solubility :	19.4 mg/ml ; 0.131 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	9.18 mg/ml ; 0.0619 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

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

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