(S)-N-(Pyrrolidin-2-ylmethyl)aniline

Introduction

CAS No. :	64030-44-0	MDL No. :	MFCD00015890
Formula :	C11H16N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCHWKJRTMPIHRA-NSHDSACASA-N
M.W :	176.26	Pubchem ID :	6950385
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.58
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	0.778 mg/ml ; 0.00441 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	1.21 mg/ml ; 0.00687 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.0292 mg/ml ; 0.000166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3267
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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