3069-25-8 N-Methyl-3-(trimethoxysilyl)propan-1-amine

Introduction

CAS No. :	3069-25-8	MDL No. :	MFCD00048021
Formula :	C7H19NO3Si	Boiling Point :	-
Linear Structure Formula :	(H3CO)3Si(CH2)3NH(CH3)	InChI Key :	DVYVMJLSUSGYMH-UHFFFAOYSA-N
M.W :	193.32	Pubchem ID :	76480
Synonyms :		Chemical Name :	N-Methyl-3-(trimethoxysilyl)propan-1-amine

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.69
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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	0.47
Log Po/w (MLOGP) :	-0.77
Log Po/w (SILICOS-IT) :	-0.93
Consensus Log Po/w :	0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	21.8 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	19.4 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	1.83 mg/ml ; 0.00946 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.57

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

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