N-Pentylaniline

Introduction

CAS No. :	2655-27-8	MDL No. :	MFCD00059431
Formula :	C11H17N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UMNSMBWAESLVOC-UHFFFAOYSA-N
M.W :	163.26	Pubchem ID :	75865
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.98
TPSA :	12.03 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) :	-4.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	4.12
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	3.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0531 mg/ml ; 0.000325 mol/l
Class :	Soluble
Log S (Ali) :	-4.08
Solubility :	0.0136 mg/ml ; 0.0000833 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.45
Solubility :	0.00586 mg/ml ; 0.0000359 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P270-P280-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332	Packing Group:	N/A
GHS Pictogram:

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