41965-95-1 3-Chloro-4-methoxybenzylamine Hydrochloride

Introduction

CAS No. :	41965-95-1	MDL No. :	MFCD01211460
Formula :	C8H11Cl2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IKWWOZCEHOYKAO-UHFFFAOYSA-N
M.W :	208.09	Pubchem ID :	2764287
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.58
TPSA :	35.25 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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.469 mg/ml ; 0.00225 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.832 mg/ml ; 0.004 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.137 mg/ml ; 0.000658 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310+P330-P302+P352-P305+P351+P338+P310	UN#:	2811
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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