3-Isopropoxyaniline

Introduction

CAS No. :	41406-00-2	MDL No. :	MFCD00052700
Formula :	C9H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QMGBIPKOKCSUCL-UHFFFAOYSA-N
M.W :	151.21	Pubchem ID :	573220
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.95
TPSA :	35.25 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.1 mg/ml ; 0.00726 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	1.24 mg/ml ; 0.00819 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.394 mg/ml ; 0.00261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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