N1,N1-Dipropylbenzene-1,4-diamine

Introduction

CAS No. :	105293-89-8	MDL No. :	MFCD09044836
Formula :	C12H20N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UOWYGPTYSRURDP-UHFFFAOYSA-N
M.W :	192.30	Pubchem ID :	10219779
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.28
TPSA :	29.26 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) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.191 mg/ml ; 0.000991 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.0707 mg/ml ; 0.000368 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0326 mg/ml ; 0.000169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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