N-Isopropylaniline

Introduction

CAS No. :	768-52-5	MDL No. :	MFCD00026347
Formula :	C9H13N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FRCFWPVMFJMNDP-UHFFFAOYSA-N
M.W :	135.21	Pubchem ID :	13032
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.36
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.39 mg/ml ; 0.00288 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.595 mg/ml ; 0.0044 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.078 mg/ml ; 0.000577 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P273-P260-P201-P264-P280-P304+P340+P312	UN#:
Hazard Statements:	H302+H332-H319-H361-H373-H317-H335-H413	Packing Group:
GHS Pictogram:

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