4-Methyl-3-(methylamino)phenol

Introduction

CAS No. :	6265-13-0	MDL No. :	MFCD16998495
Formula :	C8H11NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QQOKUOJOGXTCMN-UHFFFAOYSA-N
M.W :	137.18	Pubchem ID :	22639
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.74
TPSA :	32.26 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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	0.723 mg/ml ; 0.00527 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	0.825 mg/ml ; 0.00601 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.331 mg/ml ; 0.00241 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:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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