N-(3-(Trimethoxysilyl)propyl)butylamine

Introduction

CAS No. :	31024-56-3	MDL No. :	MFCD02313756
Formula :	C10H25NO3Si	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XCOASYLMDUQBHW-UHFFFAOYSA-N
M.W :	235.40	Pubchem ID :	160192
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.11
TPSA :	39.72 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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.46
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	3.74 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (Ali) :	-2.29
Solubility :	1.19 mg/ml ; 0.00507 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.135 mg/ml ; 0.000573 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.5

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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