3-(Benzyloxy)-2-(chloromethyl)pyridine

Introduction

CAS No. :	944445-41-4	MDL No. :	N/A
Formula :	C13H12ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SAVDUNLFCYMROD-UHFFFAOYSA-N
M.W :	233.69	Pubchem ID :	57500338
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.15
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.98
TPSA :	22.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.115 mg/ml ; 0.000494 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.323 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.71
Solubility :	0.00045 mg/ml ; 0.00000193 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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