1-[3-(Trimethoxysilyl)propyl]urea

Introduction

CAS No. :	23843-64-3	MDL No. :	MFCD00216654
Formula :	C7H18N2O4Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LVACOMKKELLCHJ-UHFFFAOYSA-N
M.W :	222.31	Pubchem ID :	90280
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.98
TPSA :	82.81 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) :	-7.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	-0.24
Log Po/w (WLOGP) :	-0.08
Log Po/w (MLOGP) :	-1.34
Log Po/w (SILICOS-IT) :	-2.04
Consensus Log Po/w :	-0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.54
Solubility :	64.2 mg/ml ; 0.289 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	20.2 mg/ml ; 0.091 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	13.1 mg/ml ; 0.0587 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.19

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	1760
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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