4-Isopropylaniline

Introduction

CAS No. :	99-88-7	MDL No. :	MFCD00007900
Formula :	C9H13N	Boiling Point :	-
Linear Structure Formula :	CH(CH3)2C6H4NH2	InChI Key :	LRTFPLFDLJYEKT-UHFFFAOYSA-N
M.W :	135.21	Pubchem ID :	7464
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.43
TPSA :	26.02 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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.468 mg/ml ; 0.00346 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.524 mg/ml ; 0.00388 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.2 mg/ml ; 0.00148 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P273-P260-P280-P391-P308+P311-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310	UN#:	2735
Hazard Statements:	H302+H312+H332-H314-H361-H370-H372-H410	Packing Group:	Ⅱ
GHS Pictogram:

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