4-Isopropylbenzene-1,3-diamine

Introduction

CAS No. :	14235-45-1	MDL No. :	MFCD00047849
Formula :	C9H14N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IPDXWXPSCKSIII-UHFFFAOYSA-N
M.W :	150.22	Pubchem ID :	84275
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.83
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	3.17 mg/ml ; 0.0211 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	3.97 mg/ml ; 0.0264 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.494 mg/ml ; 0.00329 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.08

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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