(2,2-Dimethyl-1,3-dioxan-5-yl)methanol

Introduction

CAS No. :	4728-12-5	MDL No. :	MFCD04119722
Formula :	C7H14O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BTAUZIVCHJIXAX-UHFFFAOYSA-N
M.W :	146.18	Pubchem ID :	3584869
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.02
TPSA :	38.69 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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	-0.01
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.67
Solubility :	31.0 mg/ml ; 0.212 mol/l
Class :	Very soluble
Log S (Ali) :	-0.35
Solubility :	64.8 mg/ml ; 0.443 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.81
Solubility :	22.6 mg/ml ; 0.155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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